ID: ALA4071187

Max Phase: Preclinical

Molecular Formula: C42H54N12O10

Molecular Weight: 368.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.N=C(N)NC(=O)Cc1cccc(CCc2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/2C19H24N6O2.C4H6O6/c2*20-18(21)24-17(26)11-15-3-1-2-14(10-15)4-5-16-12-22-19(23-13-16)25-6-8-27-9-7-25;5-1(3(7)8)2(6)4(9)10/h2*1-3,10,12-13H,4-9,11H2,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

Standard InChI Key:  YJXKJVSKHZXDHL-CEAXSRTFSA-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: 368.44

Molecular Weight (Monoisotopic): 368.1961

AlogP: 0.65

#Rotatable Bonds: 6

Polar Surface Area: 117.22

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.44

CX Basic pKa: 8.84

CX LogP: 1.71

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.07

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