ID: ALA5221048

Max Phase: Preclinical

Molecular Formula: C19H19BrN4O3

Molecular Weight: 431.29

Representations

Canonical SMILES:  NC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1

Standard InChI:  InChI=1S/C19H19BrN4O3/c20-15-7-2-8-16(22-15)23-19(27)14-6-3-9-24(14)17(25)11-12-4-1-5-13(10-12)18(21)26/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H2,21,26)(H,22,23,27)/t14-/m0/s1

Standard InChI Key:  AISKRKKDXOVZCD-AWEZNQCLSA-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: 431.29

Molecular Weight (Monoisotopic): 430.0641

AlogP: 2.12

#Rotatable Bonds: 5

Polar Surface Area: 105.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 0.42

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -1.69

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