ID: ALA5220585

Max Phase: Preclinical

Molecular Formula: C27H31ClFN7O4

Molecular Weight: 572.04

Representations

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

Standard InChI:  InChI=1S/C27H31ClFN7O4/c1-27(2,3)33-26(40)32-16-7-10-20-18(11-16)24(25(30)39)34-36(20)14-22(38)35(17-8-9-17)13-21(37)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,39)(H,31,37)(H2,32,33,40)

Standard InChI Key:  GMYHAAHBTSBLRX-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: 572.04

Molecular Weight (Monoisotopic): 571.2110

AlogP: 3.16

#Rotatable Bonds: 9

Polar Surface Area: 151.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

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