1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(cyclopropyl)amino)-2-oxoethyl)-5-(3-methyl-3-(1-methylpiperidin-4-yl)ureido)-1H-indazole-3-carboxamide

ID: ALA5220885

PubChem CID: 130300006

Max Phase: Preclinical

Molecular Formula: C30H36ClFN8O4

Molecular Weight: 627.12

Names and Identifiers

Canonical SMILES:  CN1CCC(N(C)C(=O)Nc2ccc3c(c2)c(C(N)=O)nn3CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)CC1

Standard InChI:  InChI=1S/C30H36ClFN8O4/c1-37-12-10-20(11-13-37)38(2)30(44)35-19-6-9-24-22(14-19)28(29(33)43)36-40(24)17-26(42)39(21-7-8-21)16-25(41)34-15-18-4-3-5-23(31)27(18)32/h3-6,9,14,20-21H,7-8,10-13,15-17H2,1-2H3,(H2,33,43)(H,34,41)(H,35,44)

Standard InChI Key:  HOERATAUJMEIFL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220885

   ---

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: 627.12

Molecular Weight (Monoisotopic): 626.2532

AlogP: 2.79

#Rotatable Bonds: 10

Polar Surface Area: 145.90

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.94

CX Basic pKa: 8.52

CX LogP: 0.98

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -2.12

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