ID: ALA5178060

Max Phase: Preclinical

Molecular Formula: C35H48N7O8P

Molecular Weight: 725.78

Representations

Canonical SMILES:  CC(C)C(NC(=O)[C@@H]1C[C@@H](n2cc(C(N)=O)nn2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C35H48N7O8P/c1-22(2)31(51(47,49-24-15-11-9-12-16-24)50-25-17-13-10-14-18-25)38-30(44)27-19-23(42-21-26(29(36)43)39-40-42)20-41(27)32(45)28(34(3,4)5)37-33(46)48-35(6,7)8/h9-18,21-23,27-28,31H,19-20H2,1-8H3,(H2,36,43)(H,37,46)(H,38,44)/t23-,27+,28-,31?/m1/s1

Standard InChI Key:  SQJFIPDCBJGJJO-UXEZOGPHSA-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: 725.78

Molecular Weight (Monoisotopic): 725.3302

AlogP: 4.91

#Rotatable Bonds: 12

Polar Surface Area: 197.07

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: -0.56

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