ID: ALA4215111

Max Phase: Preclinical

Molecular Formula: C41H34N2O6S2

Molecular Weight: 714.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H]1C[C@@H](S(=O)(=O)c2ccccc2)C(c2ccccc2)(c2ccccc2)N1c1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1

Standard InChI:  InChI=1S/C41H34N2O6S2/c1-48-32-25-23-29(24-26-32)37(44)38-36(28-15-7-3-8-16-28)42-40(50-38)43-34(39(45)49-2)27-35(51(46,47)33-21-13-6-14-22-33)41(43,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-26,34-35H,27H2,1-2H3/t34-,35-/m1/s1

Standard InChI Key:  XKCYUUGJYZEYSY-VSJLXWSYSA-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: 714.87

Molecular Weight (Monoisotopic): 714.1858

AlogP: 7.59

#Rotatable Bonds: 10

Polar Surface Area: 102.87

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.92

CX LogD: 8.92

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: -0.62

References

1. Nural Y, Gemili M, Ulger M, Sari H, De Coen LM, Sahin E..  (2018)  Synthesis, antimicrobial activity and acid dissociation constants of methyl 5,5-diphenyl-1-(thiazol-2-yl)pyrrolidine-2-carboxylate derivatives.,  28  (5): [PMID:29433925] [10.1016/j.bmcl.2018.01.045]

Source

Source(1):

• Scientific Literature