ID: ALA5219583

Max Phase: Preclinical

Molecular Formula: C22H21ClFN5O3

Molecular Weight: 457.89

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12

Standard InChI:  InChI=1S/C22H21ClFN5O3/c23-16-6-3-4-13(20(16)24)10-26-18(30)11-28(14-8-9-14)19(31)12-29-17-7-2-1-5-15(17)21(27-29)22(25)32/h1-7,14H,8-12H2,(H2,25,32)(H,26,30)

Standard InChI Key:  XSYBTZMVOZKEFF-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: 457.89

Molecular Weight (Monoisotopic): 457.1317

AlogP: 2.24

#Rotatable Bonds: 8

Polar Surface Area: 110.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.46

CX Basic pKa:

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -2.09

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