ID: ALA3398644

Max Phase: Preclinical

Molecular Formula: C28H22Cl2N10O

Molecular Weight: 585.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12

Standard InChI:  InChI=1S/C28H22Cl2N10O/c29-19-8-10-23(40-15-32-38-39-40)17(13-19)7-11-24(41)33-22(12-16-4-2-1-3-5-16)28-34-25(26(30)35-28)18-6-9-20-21(14-18)36-37-27(20)31/h1-11,13-15,22H,12H2,(H,33,41)(H,34,35)(H3,31,36,37)/b11-7+/t22-/m0/s1

Standard InChI Key:  ATVFYMVTZBUXET-NDEHPHGNSA-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: 585.46

Molecular Weight (Monoisotopic): 584.1355

AlogP: 4.93

#Rotatable Bonds: 8

Polar Surface Area: 156.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.14

CX Basic pKa: 4.03

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.43

References

1. Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR..  (2015)  Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.,  25  (7): [PMID:25728130] [10.1016/j.bmcl.2015.01.028]

Source

Source(1):

• Scientific Literature