ID: ALA5220542

Max Phase: Preclinical

Molecular Formula: C28H32ClFN6O4

Molecular Weight: 571.05

Representations

Canonical SMILES:  CC(C)(C)CC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1

Standard InChI:  InChI=1S/C28H32ClFN6O4/c1-28(2,3)12-22(37)33-17-7-10-21-19(11-17)26(27(31)40)34-36(21)15-24(39)35(18-8-9-18)14-23(38)32-13-16-5-4-6-20(29)25(16)30/h4-7,10-11,18H,8-9,12-15H2,1-3H3,(H2,31,40)(H,32,38)(H,33,37)

Standard InChI Key:  MELJYNUKCBXZHQ-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: 571.05

Molecular Weight (Monoisotopic): 570.2158

AlogP: 3.61

#Rotatable Bonds: 10

Polar Surface Area: 139.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.28

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -2.12

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