ID: ALA5219765

Max Phase: Preclinical

Molecular Formula: C24H23ClFN5O5

Molecular Weight: 515.93

Representations

Canonical SMILES:  COC(=O)c1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1

Standard InChI:  InChI=1S/C24H23ClFN5O5/c1-36-24(35)13-5-8-16-18(9-13)31(29-22(16)23(27)34)12-20(33)30(15-6-7-15)11-19(32)28-10-14-3-2-4-17(25)21(14)26/h2-5,8-9,15H,6-7,10-12H2,1H3,(H2,27,34)(H,28,32)

Standard InChI Key:  YZYYAEZVIBNWRH-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: 515.93

Molecular Weight (Monoisotopic): 515.1372

AlogP: 2.02

#Rotatable Bonds: 9

Polar Surface Area: 136.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.34

CX Basic pKa:

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.86

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