ID: ALA5220461

Max Phase: Preclinical

Molecular Formula: C30H34ClFN8O4

Molecular Weight: 625.10

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCN(C4CC4)CC3)cc12

Standard InChI:  InChI=1S/C30H34ClFN8O4/c31-23-3-1-2-18(27(23)32)15-34-25(41)16-39(21-7-8-21)26(42)17-40-24-9-4-19(14-22(24)28(36-40)29(33)43)35-30(44)38-12-10-37(11-13-38)20-5-6-20/h1-4,9,14,20-21H,5-8,10-13,15-17H2,(H2,33,43)(H,34,41)(H,35,44)

Standard InChI Key:  ZHNLFMKNBJQZNY-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: 625.10

Molecular Weight (Monoisotopic): 624.2376

AlogP: 2.55

#Rotatable Bonds: 10

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: 7.06

CX LogP: 1.27

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -2.21

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