ID: ALA4079999

Max Phase: Preclinical

Molecular Formula: C18H25Cl3N6O2

Molecular Weight: 354.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.N=C(N)NC(=O)OCc1cccc(N2CCN(c3ccccn3)CC2)c1

Standard InChI:  InChI=1S/C18H22N6O2.3ClH/c19-17(20)22-18(25)26-13-14-4-3-5-15(12-14)23-8-10-24(11-9-23)16-6-1-2-7-21-16;;;/h1-7,12H,8-11,13H2,(H4,19,20,22,25);3*1H

Standard InChI Key:  GHHBAMWOJAWBPO-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: 354.41

Molecular Weight (Monoisotopic): 354.1804

AlogP: 1.53

#Rotatable Bonds: 4

Polar Surface Area: 107.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.31

CX Basic pKa: 7.98

CX LogP: 2.26

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.48

References

1. Yamaki S, Yamada H, Nagashima A, Kondo M, Shimada Y, Kadono K, Yoshihara K..  (2017)  Synthesis and structure activity relationships of carbamimidoylcarbamate derivatives as novel vascular adhesion protein-1 inhibitors.,  25  (21): [PMID:28988626] [10.1016/j.bmc.2017.09.036]

Source

Source(1):

• Scientific Literature