1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(cyclopropyl)amino)-2-oxoethyl)-5-(3-cyclohexylureido)-1H-indazole-3-carboxamide

ID: ALA5218975

PubChem CID: 130299863

Max Phase: Preclinical

Molecular Formula: C29H33ClFN7O4

Molecular Weight: 598.08

Names and Identifiers

Canonical SMILES:  NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)NC3CCCCC3)cc12

Standard InChI:  InChI=1S/C29H33ClFN7O4/c30-22-8-4-5-17(26(22)31)14-33-24(39)15-37(20-10-11-20)25(40)16-38-23-12-9-19(13-21(23)27(36-38)28(32)41)35-29(42)34-18-6-2-1-3-7-18/h4-5,8-9,12-13,18,20H,1-3,6-7,10-11,14-16H2,(H2,32,41)(H,33,39)(H2,34,35,42)

Standard InChI Key:  LMUHNHWGUVQZSH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5218975

   ---

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

Calculated Properties

Molecular Weight: 598.08

Molecular Weight (Monoisotopic): 597.2267

AlogP: 3.69

#Rotatable Bonds: 10

Polar Surface Area: 151.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.03

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -2.13

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