SIMMITECAN

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T4H02O147G

Structure
InChI Key XPVBLGRILRVSLF-UMSFTDKQSA-N
Smile C=CCc1c(OC(=O)N2CCC(N3CCCCC3)CC2)ccc2nc3c(cc12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC
InChI
InChI=1S/C34H38N4O6/c1-3-8-23-24-17-21-19-38-28(18-26-25(31(38)39)20-43-32(40)34(26,42)4-2)30(21)35-27(24)9-10-29(23)44-33(41)37-15-11-22(12-16-37)36-13-6-5-7-14-36/h3,9-10,17-18,22,42H,1,4-8,11-16,19-20H2,2H3/t34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H38N4O6
Molecular Weight 598.7
AlogP 4.26
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 114.2
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 44.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297325
FDA SRS T4H02O147G
PubChem 71587955
ChEMBL CHEMBL4301491
FDA SRS 34Q82842ZK
PubChem 71587955
SureChEMBL SCHEMBL18251451
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