ID: ALA5220699

Max Phase: Preclinical

Molecular Formula: C22H21ClFN5O4

Molecular Weight: 473.89

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(O)ccc12

Standard InChI:  InChI=1S/C22H21ClFN5O4/c23-16-3-1-2-12(20(16)24)9-26-18(31)10-28(13-4-5-13)19(32)11-29-17-8-14(30)6-7-15(17)21(27-29)22(25)33/h1-3,6-8,13,30H,4-5,9-11H2,(H2,25,33)(H,26,31)

Standard InChI Key:  BDFWQTZENXBWRT-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: 473.89

Molecular Weight (Monoisotopic): 473.1266

AlogP: 1.94

#Rotatable Bonds: 8

Polar Surface Area: 130.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.39

CX Basic pKa:

CX LogP: 1.30

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.70

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