ID: ALA3604628

Max Phase: Preclinical

Molecular Formula: C31H32ClN4O5P

Molecular Weight: 570.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N1C(=O)c2ccc(NC(CCc3ccc(N)nc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cc2C1=O.Cl

Standard InChI:  InChI=1S/C31H31N4O5P.ClH/c1-21(2)35-30(36)26-16-15-23(19-27(26)31(35)37)34-29(18-14-22-13-17-28(32)33-20-22)41(38,39-24-9-5-3-6-10-24)40-25-11-7-4-8-12-25;/h3-13,15-17,19-21,29,34H,14,18H2,1-2H3,(H2,32,33);1H

Standard InChI Key:  WZDCPUNPQXCYFI-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: 570.59

Molecular Weight (Monoisotopic): 570.2032

AlogP: 6.39

#Rotatable Bonds: 11

Polar Surface Area: 123.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.19

CX Basic pKa: 6.64

CX LogP: 5.27

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.39

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