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

ID: ALA5219286

PubChem CID: 130299914

Max Phase: Preclinical

Molecular Formula: C23H23ClFN5O4

Molecular Weight: 487.92

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H23ClFN5O4/c24-17-3-1-2-14(21(17)25)9-27-19(32)10-29(15-5-6-15)20(33)11-30-18-7-4-13(12-31)8-16(18)22(28-30)23(26)34/h1-4,7-8,15,31H,5-6,9-12H2,(H2,26,34)(H,27,32)

Standard InChI Key:  DVFKAYIISKAWHC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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  7 27  1  0
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  1 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5219286

   ---

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: 487.92

Molecular Weight (Monoisotopic): 487.1423

AlogP: 1.73

#Rotatable Bonds: 9

Polar Surface Area: 130.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.42

CX Basic pKa: ┄

CX LogP: 0.84

CX LogD: 0.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.81

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