ID: ALA5220226

Max Phase: Preclinical

Molecular Formula: C16H15BrN6O2

Molecular Weight: 403.24

Representations

Canonical SMILES:  N#Cc1ccn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)n1

Standard InChI:  InChI=1S/C16H15BrN6O2/c17-13-4-1-5-14(19-13)20-16(25)12-3-2-7-23(12)15(24)10-22-8-6-11(9-18)21-22/h1,4-6,8,12H,2-3,7,10H2,(H,19,20,25)/t12-/m0/s1

Standard InChI Key:  KNJXIRRVKFKBIV-LBPRGKRZSA-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: 403.24

Molecular Weight (Monoisotopic): 402.0440

AlogP: 1.54

#Rotatable Bonds: 4

Polar Surface Area: 103.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 0.65

CX LogP: 1.64

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.28

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