ID: ALA2059022

Max Phase: Preclinical

Molecular Formula: C40H51N5O8S2

Molecular Weight: 794.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N(CCCCCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)S(C)(=O)=O)c1

Standard InChI:  InChI=1S/C40H51N5O8S2/c1-26-12-13-27(2)29(20-26)23-51-34-22-30(42-39(47)28-14-17-33-35(21-28)53-25-52-33)15-16-32(34)45(55(3,49)50)19-9-5-4-8-18-41-37(46)11-7-6-10-36-38-31(24-54-36)43-40(48)44-38/h12-17,20-22,31,36,38H,4-11,18-19,23-25H2,1-3H3,(H,41,46)(H,42,47)(H2,43,44,48)/t31-,36-,38-/m1/s1

Standard InChI Key:  PDEUYAGPBPFXSY-FLOVFHGHSA-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: 794.01

Molecular Weight (Monoisotopic): 793.3179

AlogP: 6.03

#Rotatable Bonds: 19

Polar Surface Area: 164.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.47

CX Basic pKa:

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.08

Np Likeness Score: -1.07

References

1. Yi X, Zhong B, Smith KM, Geldenhuys WJ, Feng Y, Pink JJ, Dowlati A, Xu Y, Zhou A, Su B..  (2012)  Identification of a class of novel tubulin inhibitors.,  55  (7): [PMID:22435708] [10.1021/jm300100d]

Source

Source(1):

• Scientific Literature