ID: ALA5219504

Max Phase: Preclinical

Molecular Formula: C22H22FN5O4

Molecular Weight: 439.45

Representations

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

Standard InChI:  InChI=1S/C22H22FN5O4/c23-19-13(12-29)5-3-7-15(19)25-22(32)17-9-4-10-27(17)18(30)11-28-16-8-2-1-6-14(16)20(26-28)21(24)31/h1-3,5-8,17,29H,4,9-12H2,(H2,24,31)(H,25,32)/t17-/m0/s1

Standard InChI Key:  QXSUFRCAYBQLRE-KRWDZBQOSA-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: 439.45

Molecular Weight (Monoisotopic): 439.1656

AlogP: 1.40

#Rotatable Bonds: 6

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: 11.41

CX Basic pKa:

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -1.60

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