ID: ALA5220172

Max Phase: Preclinical

Molecular Formula: C21H19ClFN5O3

Molecular Weight: 443.87

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Cl)c2F)c2ccccc12

Standard InChI:  InChI=1S/C21H19ClFN5O3/c22-13-6-3-7-14(18(13)23)25-21(31)16-9-4-10-27(16)17(29)11-28-15-8-2-1-5-12(15)19(26-28)20(24)30/h1-3,5-8,16H,4,9-11H2,(H2,24,30)(H,25,31)/t16-/m0/s1

Standard InChI Key:  OPTOOTHRNRVMPP-INIZCTEOSA-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: 443.87

Molecular Weight (Monoisotopic): 443.1160

AlogP: 2.56

#Rotatable Bonds: 5

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: 11.33

CX Basic pKa:

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -2.08

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