ID: ALA4215010

Max Phase: Preclinical

Molecular Formula: C40H32N2O5S2

Molecular Weight: 684.84

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)c2ccccc2)s1

Standard InChI:  InChI=1S/C40H32N2O5S2/c1-47-38(44)33-27-34(49(45,46)32-25-15-6-16-26-32)40(30-21-11-4-12-22-30,31-23-13-5-14-24-31)42(33)39-41-35(28-17-7-2-8-18-28)37(48-39)36(43)29-19-9-3-10-20-29/h2-26,33-34H,27H2,1H3/t33-,34-/m1/s1

Standard InChI Key:  GDEKGZNSJGITRA-KKLWWLSJSA-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: 684.84

Molecular Weight (Monoisotopic): 684.1753

AlogP: 7.58

#Rotatable Bonds: 9

Polar Surface Area: 93.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.07

CX LogD: 9.07

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.11

Np Likeness Score: -0.60

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