ID: ALA5219562

Max Phase: Preclinical

Molecular Formula: C34H35ClF2N8O4

Molecular Weight: 693.16

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc12

Standard InChI:  InChI=1S/C34H35ClF2N8O4/c35-27-3-1-2-22(31(27)37)17-39-29(46)19-44(25-9-10-25)30(47)20-45-28-11-8-24(16-26(28)32(41-45)33(38)48)40-34(49)43-14-12-42(13-15-43)18-21-4-6-23(36)7-5-21/h1-8,11,16,25H,9-10,12-15,17-20H2,(H2,38,48)(H,39,46)(H,40,49)

Standard InChI Key:  BEQIHGYSIRUYPP-UHFFFAOYSA-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: 693.16

Molecular Weight (Monoisotopic): 692.2438

AlogP: 3.72

#Rotatable Bonds: 11

Polar Surface Area: 145.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.93

CX Basic pKa: 6.21

CX LogP: 2.67

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.22

Np Likeness Score: -2.19

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