ID: ALA6524

Max Phase: Preclinical

Molecular Formula: C20H25N3O2S3

Molecular Weight: 435.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(C)(C)c2cc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3)ccc2S1

Standard InChI:  InChI=1S/C20H25N3O2S3/c1-19(2)12-20(3,4)27-17-10-7-14(11-16(17)19)23-18(26)22-13-5-8-15(9-6-13)28(21,24)25/h5-11H,12H2,1-4H3,(H2,21,24,25)(H2,22,23,26)

Standard InChI Key:  HNXZQKZCCDWHKO-UHFFFAOYSA-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: 435.64

Molecular Weight (Monoisotopic): 435.1109

AlogP: 4.92

#Rotatable Bonds: 3

Polar Surface Area: 84.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.68

CX Basic pKa: 5.07

CX LogP: 5.10

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.15

References

1. Liu S, Brown CW, Berlin KD, Dhar A, Guruswamy S, Brown D, Gardner GJ, Birrer MJ, Benbrook DM..  (2004)  Synthesis of flexible sulfur-containing heteroarotinoids that induce apoptosis and reactive oxygen species with discrimination between malignant and benign cells.,  47  (4): [PMID:14761202] [10.1021/jm030346v]

Source

Source(1):

• Scientific Literature