ID: ALA4095186

Max Phase: Preclinical

Molecular Formula: C23H28FN5O9

Molecular Weight: 387.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC(=O)OCc1cccc(N2CCC(Oc3cccnc3)CC2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/C19H22FN5O3.C4H6O6/c20-17-13(12-27-19(26)24-18(21)22)3-1-5-16(17)25-9-6-14(7-10-25)28-15-4-2-8-23-11-15;5-1(3(7)8)2(6)4(9)10/h1-5,8,11,14H,6-7,9-10,12H2,(H4,21,22,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Standard InChI Key:  BSBXBRRSXZODLO-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: 387.42

Molecular Weight (Monoisotopic): 387.1707

AlogP: 2.39

#Rotatable Bonds: 5

Polar Surface Area: 113.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa: 7.86

CX LogP: 1.72

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.96

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