ID: ALA5202513

Max Phase: Preclinical

Molecular Formula: C33H48N3O7P

Molecular Weight: 629.73

Representations

Canonical SMILES:  CC(C)C(NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C33H48N3O7P/c1-23(2)29(44(40,42-24-17-11-9-12-18-24)43-25-19-13-10-14-20-25)35-28(37)26-21-15-16-22-36(26)30(38)27(32(3,4)5)34-31(39)41-33(6,7)8/h9-14,17-20,23,26-27,29H,15-16,21-22H2,1-8H3,(H,34,39)(H,35,37)/t26-,27+,29?/m0/s1

Standard InChI Key:  HCZRQODWRFVEDA-ZDCXKQOISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 629.73

Molecular Weight (Monoisotopic): 629.3230

AlogP: 6.76

#Rotatable Bonds: 10

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.82

CX Basic pKa:

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.30

References

1. Hwang J, Strange N, Mazraani R, Phillips MJ, Gamble AB, Huston WM, Tyndall JDA..  (2022)  Design, synthesis and biological evaluation of P2-modified proline analogues targeting the HtrA serine protease in Chlamydia.,  230  [PMID:35007862] [10.1016/j.ejmech.2021.114064]

Source

Source(1):

• Scientific Literature