ID: ALA4068336

Max Phase: Preclinical

Molecular Formula: C22H29N5O8

Molecular Weight: 341.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCOCC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/C18H23N5O2.C4H6O6/c1-22(13-17(19)24)12-14-3-2-4-15(9-14)16-10-20-18(21-11-16)23-5-7-25-8-6-23;5-1(3(7)8)2(6)4(9)10/h2-4,9-11H,5-8,12-13H2,1H3,(H2,19,24);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Standard InChI Key:  BUXWLKDWSXFTPV-LREBCSMRSA-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: 341.42

Molecular Weight (Monoisotopic): 341.1852

AlogP: 0.90

#Rotatable Bonds: 6

Polar Surface Area: 84.58

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: 7.29

CX LogP: 0.88

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.86

References

1. Yamaki S, Koga Y, Nagashima A, Kondo M, Shimada Y, Kadono K, Moritomo A, Yoshihara K..  (2017)  Synthesis and pharmacological evaluation of glycine amide derivatives as novel vascular adhesion protein-1 inhibitors without CYP3A4 and CYP2C19 inhibition.,  25  (15): [PMID:28601507] [10.1016/j.bmc.2017.05.059]

Source

Source(1):

• Scientific Literature