ID: ALA5221059

Max Phase: Preclinical

Molecular Formula: C17H19BrN6O2

Molecular Weight: 419.28

Representations

Canonical SMILES:  C=C(N)c1ccn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)n1

Standard InChI:  InChI=1S/C17H19BrN6O2/c1-11(19)12-7-9-23(22-12)10-16(25)24-8-3-4-13(24)17(26)21-15-6-2-5-14(18)20-15/h2,5-7,9,13H,1,3-4,8,10,19H2,(H,20,21,26)/t13-/m0/s1

Standard InChI Key:  ZNQHLEVIOKHIJY-ZDUSSCGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 419.28

Molecular Weight (Monoisotopic): 418.0753

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 106.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 3.59

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.72

Np Likeness Score: -2.09

References

1. Zhang W, Wu M, Vadlakonda S, Juarez L, Cheng X, Muppa S, Chintareddy V, Vogeti L, Kellogg-Yelder D, Williams J, Polach K, Chen X, Raman K, Babu YS, Kotian P..  (2022)  Scaffold hopping via ring opening enables identification of acyclic compounds as new complement Factor D inhibitors.,  74  [PMID:36272185] [10.1016/j.bmc.2022.117034]

Source

Source(1):

• Scientific Literature