ID: ALA3604626

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O4

Molecular Weight: 325.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)nc3)cc2C1=O.Cl

Standard InChI:  InChI=1S/C17H15N3O4.ClH/c1-20-16(22)12-5-4-11(8-13(12)17(20)23)24-15(21)7-3-10-2-6-14(18)19-9-10;/h2,4-6,8-9H,3,7H2,1H3,(H2,18,19);1H

Standard InChI Key:  XALDLFKGWQFHOV-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: 325.32

Molecular Weight (Monoisotopic): 325.1063

AlogP: 1.43

#Rotatable Bonds: 4

Polar Surface Area: 102.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.63

CX LogP: 1.35

CX LogD: 1.28

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -0.15

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