ID: ALA5188060

Max Phase: Preclinical

Molecular Formula: C37H53N6O8P

Molecular Weight: 740.84

Representations

Canonical SMILES:  CC(C)C(NC(=O)[C@@H]1C[C@H](n2nncc2C(C)(C)O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C37H53N6O8P/c1-24(2)32(52(48,50-26-17-13-11-14-18-26)51-27-19-15-12-16-20-27)40-31(44)28-21-25(43-29(22-38-41-43)37(9,10)47)23-42(28)33(45)30(35(3,4)5)39-34(46)49-36(6,7)8/h11-20,22,24-25,28,30,32,47H,21,23H2,1-10H3,(H,39,46)(H,40,44)/t25-,28-,30+,32?/m0/s1

Standard InChI Key:  DQQXDIWTBGIHBK-LAEJRCJQSA-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: 740.84

Molecular Weight (Monoisotopic): 740.3662

AlogP: 6.04

#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: 11.65

CX Basic pKa: 0.23

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.19

Np Likeness Score: -0.33

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