ID: ALA3604629

Max Phase: Preclinical

Molecular Formula: C17H19ClN3O5P

Molecular Weight: 375.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOP(=O)(Cc1ccc(N)nc1)Oc1ccc2c(c1)C(=O)N(C)C2=O.Cl

Standard InChI:  InChI=1S/C17H18N3O5P.ClH/c1-3-24-26(23,10-11-4-7-15(18)19-9-11)25-12-5-6-13-14(8-12)17(22)20(2)16(13)21;/h4-9H,3,10H2,1-2H3,(H2,18,19);1H

Standard InChI Key:  BTWIROQFURGVEX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 375.32

Molecular Weight (Monoisotopic): 375.0984

AlogP: 2.70

#Rotatable Bonds: 6

Polar Surface Area: 111.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.52

CX LogP: 1.04

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.13

References

1. Aoyama H, Ijuin R, Kato JY, Urushiyama S, Tetsuhashi M, Hashimoto Y, Yokomatsu T..  (2015)  Discovery of non-competitive thrombin inhibitor derived from competitive tryptase inhibitor skeleton: Shift in molecular recognition resulted from skeletal conversion of carboxylate into phosphonate.,  25  (17): [PMID:26122211] [10.1016/j.bmcl.2015.06.039]

Source

Source(1):

• Scientific Literature