ID: ALA5220368

Max Phase: Preclinical

Molecular Formula: C21H20FN5O4

Molecular Weight: 425.42

Representations

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

Standard InChI:  InChI=1S/C21H20FN5O4/c22-18-13(6-3-9-16(18)28)24-21(31)15-8-4-10-26(15)17(29)11-27-14-7-2-1-5-12(14)19(25-27)20(23)30/h1-3,5-7,9,15,28H,4,8,10-11H2,(H2,23,30)(H,24,31)/t15-/m0/s1

Standard InChI Key:  FOZFSZRJILVDPV-HNNXBMFYSA-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: 425.42

Molecular Weight (Monoisotopic): 425.1499

AlogP: 1.61

#Rotatable Bonds: 5

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: 8.23

CX Basic pKa:

CX LogP: 1.14

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -1.66

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