ID: ALA2268795

Max Phase: Preclinical

Molecular Formula: C34H30Cl2N2O2S2

Molecular Weight: 633.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1S[C@@H](c2ccc(Cl)cc2)N(c2ccc(CCc3ccc(N4C(=O)[C@H](C)S[C@H]4c4ccc(Cl)cc4)cc3)cc2)C1=O

Standard InChI:  InChI=1S/C34H30Cl2N2O2S2/c1-21-31(39)37(33(41-21)25-9-13-27(35)14-10-25)29-17-5-23(6-18-29)3-4-24-7-19-30(20-8-24)38-32(40)22(2)42-34(38)26-11-15-28(36)16-12-26/h5-22,33-34H,3-4H2,1-2H3/t21-,22-,33-,34-/m0/s1

Standard InChI Key:  IKSHWMYEVSJTIS-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: 633.67

Molecular Weight (Monoisotopic): 632.1126

AlogP: 9.11

#Rotatable Bonds: 7

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.27

CX LogD: 9.27

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.20

Np Likeness Score: -0.37

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