ID: ALA4215269

Max Phase: Preclinical

Molecular Formula: C38H32N2O7S

Molecular Weight: 660.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H]1[C@@H](C(=O)OC)C(c2ccccc2)(c2ccccc2)N(c2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C38H32N2O7S/c1-45-34(42)28-29(35(43)46-2)38(26-20-12-6-13-21-26,27-22-14-7-15-23-27)40(31(28)36(44)47-3)37-39-30(24-16-8-4-9-17-24)33(48-37)32(41)25-18-10-5-11-19-25/h4-23,28-29,31H,1-3H3/t28-,29-,31+/m0/s1

Standard InChI Key:  AJKARVQECXEYPO-GSBZAIBZSA-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: 660.75

Molecular Weight (Monoisotopic): 660.1930

AlogP: 5.92

#Rotatable Bonds: 9

Polar Surface Area: 112.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.63

CX LogD: 7.63

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.33

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