ID: ALA2268796

Max Phase: Preclinical

Molecular Formula: C38H40N2O6S2

Molecular Weight: 684.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@@H]2S[C@@H](C)C(=O)N2c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC

Standard InChI:  InChI=1S/C38H40N2O6S2/c1-23-35(41)39(37(47-23)27-13-19-31(43-3)33(21-27)45-5)29-15-9-25(10-16-29)7-8-26-11-17-30(18-12-26)40-36(42)24(2)48-38(40)28-14-20-32(44-4)34(22-28)46-6/h9-24,37-38H,7-8H2,1-6H3/t23-,24-,37-,38-/m0/s1

Standard InChI Key:  XKLMJHQMYXPXON-XWDGWKTRSA-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: 684.88

Molecular Weight (Monoisotopic): 684.2328

AlogP: 7.84

#Rotatable Bonds: 11

Polar Surface Area: 77.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.43

CX LogD: 7.43

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.16

Np Likeness Score: -0.16

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