ID: ALA5219632

Max Phase: Preclinical

Molecular Formula: C28H29ClF3N7O4

Molecular Weight: 620.03

Representations

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(NC(=O)N3CCCC(F)(F)C3)ccc12

Standard InChI:  InChI=1S/C28H29ClF3N7O4/c29-20-4-1-3-16(24(20)30)12-34-22(40)13-38(18-6-7-18)23(41)14-39-21-11-17(5-8-19(21)25(36-39)26(33)42)35-27(43)37-10-2-9-28(31,32)15-37/h1,3-5,8,11,18H,2,6-7,9-10,12-15H2,(H2,33,42)(H,34,40)(H,35,43)

Standard InChI Key:  QBTCSHVRSPDVNF-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: 620.03

Molecular Weight (Monoisotopic): 619.1922

AlogP: 3.50

#Rotatable Bonds: 9

Polar Surface Area: 142.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -1.89

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