ID: ALA4103619

Max Phase: Preclinical

Molecular Formula: C21H26N6O8

Molecular Weight: 340.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H20N6O2.C4H6O6/c18-16(19)22-15(24)9-12-2-1-3-13(8-12)14-10-20-17(21-11-14)23-4-6-25-7-5-23;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-11H,4-7,9H2,(H4,18,19,22,24);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Standard InChI Key:  GNMWSWRBHZFPRI-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: 340.39

Molecular Weight (Monoisotopic): 340.1648

AlogP: 0.53

#Rotatable Bonds: 4

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: 8.80

CX LogP: 0.82

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -1.33

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