ID: ALA5200594

Max Phase: Preclinical

Molecular Formula: C35H49N6O8P

Molecular Weight: 712.78

Representations

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

Standard InChI:  InChI=1S/C35H49N6O8P/c1-23(2)31(50(46,48-26-15-11-9-12-16-26)49-27-17-13-10-14-18-27)37-30(43)28-19-25(41-20-24(22-42)38-39-41)21-40(28)32(44)29(34(3,4)5)36-33(45)47-35(6,7)8/h9-18,20,23,25,28-29,31,42H,19,21-22H2,1-8H3,(H,36,45)(H,37,43)/t25-,28-,29+,31?/m0/s1

Standard InChI Key:  AKJXZRVRLGIUGZ-GGYSDRBRSA-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: 712.78

Molecular Weight (Monoisotopic): 712.3349

AlogP: 5.30

#Rotatable Bonds: 12

Polar Surface Area: 174.21

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -0.45

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