ID: ALA5220187

Max Phase: Preclinical

Molecular Formula: C22H22ClF2N5O3

Molecular Weight: 477.90

Representations

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

Standard InChI:  InChI=1S/C22H22ClF2N5O3/c23-16-7-3-5-14(20(16)25)11-27-18(31)12-29(10-4-9-24)19(32)13-30-17-8-2-1-6-15(17)21(28-30)22(26)33/h1-3,5-8H,4,9-13H2,(H2,26,33)(H,27,31)

Standard InChI Key:  KSFBSRFDKQTDRD-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: 477.90

Molecular Weight (Monoisotopic): 477.1379

AlogP: 2.43

#Rotatable Bonds: 10

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: 13.38

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -2.01

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