ID: ALA4076616

Max Phase: Preclinical

Molecular Formula: C38H42F4N12O12

Molecular Weight: 392.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1F.N=C(N)NC(=O)OCc1ccc(F)c(-c2cnc(N3CCOCC3)nc2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/2C17H18F2N6O3.C4H6O6/c2*18-12-2-1-10(9-28-17(26)24-15(20)21)14(19)13(12)11-7-22-16(23-8-11)25-3-5-27-6-4-25;5-1(3(7)8)2(6)4(9)10/h2*1-2,7-8H,3-6,9H2,(H4,20,21,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

Standard InChI Key:  TVZXWQTXMHYTJW-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: 392.37

Molecular Weight (Monoisotopic): 392.1408

AlogP: 1.38

#Rotatable Bonds: 4

Polar Surface Area: 126.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa: 7.78

CX LogP: 1.62

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.29

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