ID: ALA5219728

Max Phase: Preclinical

Molecular Formula: C22H21ClFN5O3

Molecular Weight: 457.89

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12

Standard InChI:  InChI=1S/C22H21ClFN5O3/c23-15-7-3-5-13(19(15)24)11-26-22(32)17-9-4-10-28(17)18(30)12-29-16-8-2-1-6-14(16)20(27-29)21(25)31/h1-3,5-8,17H,4,9-12H2,(H2,25,31)(H,26,32)/t17-/m0/s1

Standard InChI Key:  CNXBYALMVOPTMF-KRWDZBQOSA-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: 6

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: 13.33

CX Basic pKa:

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.83

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