Tert-butyl (3-carbamoyl-1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(cyclopropyl)amino)-2-oxoethyl)-1H-indazol-5-yl)carbamate

ID: ALA5220843

PubChem CID: 168298056

Max Phase: Preclinical

Molecular Formula: C27H30ClFN6O5

Molecular Weight: 573.02

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)Nc1ccc2c(c1)c(C(N)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1

Standard InChI:  InChI=1S/C27H30ClFN6O5/c1-27(2,3)40-26(39)32-16-7-10-20-18(11-16)24(25(30)38)33-35(20)14-22(37)34(17-8-9-17)13-21(36)31-12-15-5-4-6-19(28)23(15)29/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H2,30,38)(H,31,36)(H,32,39)

Standard InChI Key:  VBJJJLBIQQMABQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5220843

   ---

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: 573.02

Molecular Weight (Monoisotopic): 572.1950

AlogP: 3.58

#Rotatable Bonds: 9

Polar Surface Area: 148.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.78

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -2.06

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