ID: ALA4102044

Max Phase: Preclinical

Molecular Formula: C38H42F2N10O12

Molecular Weight: 359.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC(=O)OCc1cccc(N2CC(Oc3cccnc3)C2)c1F.N=C(N)NC(=O)OCc1cccc(N2CC(Oc3cccnc3)C2)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O

Standard InChI:  InChI=1S/2C17H18FN5O3.C4H6O6/c2*18-15-11(10-25-17(24)22-16(19)20)3-1-5-14(15)23-8-13(9-23)26-12-4-2-6-21-7-12;5-1(3(7)8)2(6)4(9)10/h2*1-7,13H,8-10H2,(H4,19,20,22,24);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1

Standard InChI Key:  RIIHVAVOHXKLCS-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: 359.36

Molecular Weight (Monoisotopic): 359.1394

AlogP: 1.61

#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: 7.90

CX LogP: 1.60

CX LogD: 0.99

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -0.99

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