ID: ALA210988

Max Phase: Preclinical

Molecular Formula: C34H50O7

Molecular Weight: 570.77

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)[C@@H]1C

Standard InChI:  InChI=1S/C34H50O7/c1-9-28(13-14-30-26(7)24(5)19-32(38)41-30)16-21(2)11-10-12-22(3)17-29(20-35)34(40)27(8)33(39)25(6)15-23(4)18-31(36)37/h10,12-14,16-19,21,25-27,29-30,33,35,39H,9,11,15,20H2,1-8H3,(H,36,37)/b12-10+,14-13+,22-17+,23-18+,28-16-/t21-,25+,26+,27+,29+,30+,33-/m1/s1

Standard InChI Key:  LPEAYWMJVGLEFZ-LYYLTTAESA-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: 570.77

Molecular Weight (Monoisotopic): 570.3557

AlogP: 6.15

#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: 6.54

CX LogD: 3.63

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: 2.35

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