ID: ALA207141

Max Phase: Preclinical

Molecular Formula: C33H48O7

Molecular Weight: 556.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C

Standard InChI:  InChI=1S/C33H48O7/c1-8-27(13-14-29-24(5)12-15-31(37)40-29)17-21(2)10-9-11-22(3)18-28(20-34)33(39)26(7)32(38)25(6)16-23(4)19-30(35)36/h9,11-15,17-19,21,24-26,28-29,32,34,38H,8,10,16,20H2,1-7H3,(H,35,36)/b11-9+,14-13+,22-18+,23-19+,27-17-/t21-,24+,25+,26+,28+,29+,32-/m1/s1

Standard InChI Key:  KZMHNEBMQDBQND-LBNZKSCFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 556.74

Molecular Weight (Monoisotopic): 556.3400

AlogP: 5.76

#Rotatable Bonds: 16

Polar Surface Area: 121.13

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.38

CX Basic pKa:

CX LogP: 6.29

CX LogD: 3.39

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: 2.31

References

1. Ando R, Amano Y, Nakamura H, Arai N, Kuwajima I..  (2006)  Design, synthesis, and evaluation of novel kazusamycin A derivatives as potent antitumor agents.,  16  (12): [PMID:16617017] [10.1016/j.bmcl.2006.03.056]

Source

Source(1):

• Scientific Literature