ID: ALA4215333

Max Phase: Preclinical

Molecular Formula: C38H31FN2O7S

Molecular Weight: 678.74

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)c3ccc(F)cc3)s2)[C@H]1C(=O)OC

Standard InChI:  InChI=1S/C38H31FN2O7S/c1-46-34(43)28-29(35(44)47-2)38(25-15-9-5-10-16-25,26-17-11-6-12-18-26)41(31(28)36(45)48-3)37-40-30(23-13-7-4-8-14-23)33(49-37)32(42)24-19-21-27(39)22-20-24/h4-22,28-29,31H,1-3H3/t28-,29-,31+/m0/s1

Standard InChI Key:  LEYMSAAVPYKTSP-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: 678.74

Molecular Weight (Monoisotopic): 678.1836

AlogP: 6.06

#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: 7.78

CX LogD: 7.78

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.51

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