ID: ALA5178486

Max Phase: Preclinical

Molecular Formula: C38H56N3O7P

Molecular Weight: 697.85

Representations

Canonical SMILES:  CC(C)C(NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C38H56N3O7P/c1-26(2)34(49(45,47-29-20-14-10-15-21-29)48-30-22-16-11-17-23-30)40-33(42)31-24-28(27-18-12-9-13-19-27)25-41(31)35(43)32(37(3,4)5)39-36(44)46-38(6,7)8/h10-11,14-17,20-23,26-28,31-32,34H,9,12-13,18-19,24-25H2,1-8H3,(H,39,44)(H,40,42)/t28-,31+,32-,34?/m1/s1

Standard InChI Key:  GVCINVWKWAQOQC-LMMPKFLZSA-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: 697.85

Molecular Weight (Monoisotopic): 697.3856

AlogP: 8.17

#Rotatable Bonds: 11

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: 11.91

CX Basic pKa:

CX LogP: 7.72

CX LogD: 7.72

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.23

Np Likeness Score: -0.04

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