ID: ALA4213479

Max Phase: Preclinical

Molecular Formula: C36H29FN2O5S

Molecular Weight: 620.70

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C36H29FN2O5S/c1-43-33(41)28-22-29(34(42)44-2)39(36(28,25-14-8-4-9-15-25)26-16-10-5-11-17-26)35-38-30(23-12-6-3-7-13-23)32(45-35)31(40)24-18-20-27(37)21-19-24/h3-21,28-29H,22H2,1-2H3/t28-,29+/m0/s1

Standard InChI Key:  FXIYGUPPEKYIGX-URLMMPGGSA-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: 620.70

Molecular Weight (Monoisotopic): 620.1781

AlogP: 6.66

#Rotatable Bonds: 8

Polar Surface Area: 85.80

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: 8.25

CX LogD: 8.25

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.14

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