ID: ALA4068948

Max Phase: Preclinical

Molecular Formula: C22H27FN6O8

Molecular Weight: 372.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/C18H21FN6O2.C4H6O6/c19-16-13(12-27-18(26)23-17(20)21)3-1-5-15(16)25-9-7-24(8-10-25)14-4-2-6-22-11-14;5-1(3(7)8)2(6)4(9)10/h1-6,11H,7-10,12H2,(H4,20,21,23,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Standard InChI Key:  BNBILCFIFNNGLI-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: 372.40

Molecular Weight (Monoisotopic): 372.1710

AlogP: 1.67

#Rotatable Bonds: 4

Polar Surface Area: 107.57

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: 1.81

CX LogD: 1.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.23

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