ID: ALA2268797

Max Phase: Preclinical

Molecular Formula: C34H32N2O4S2

Molecular Weight: 596.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1S[C@@H](c2ccccc2O)N(c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccccc4O)cc3)cc2)C1=O

Standard InChI:  InChI=1S/C34H32N2O4S2/c1-21-31(39)35(33(41-21)27-7-3-5-9-29(27)37)25-17-13-23(14-18-25)11-12-24-15-19-26(20-16-24)36-32(40)22(2)42-34(36)28-8-4-6-10-30(28)38/h3-10,13-22,33-34,37-38H,11-12H2,1-2H3/t21-,22-,33-,34-/m0/s1

Standard InChI Key:  GZBJBBMWADKETE-OEZRKNEGSA-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: 596.77

Molecular Weight (Monoisotopic): 596.1803

AlogP: 7.22

#Rotatable Bonds: 7

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 7.45

CX LogD: 7.44

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.09

References

1. Siddiqui IR, Singh PK, Singh J, Singh J..  (2003)  Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl.,  51  (24): [PMID:14611172] [10.1021/jf0342324]

Source

Source(1):

• Scientific Literature