1-(2-((2-((3-chloro-2-fluorobenzyl)amino)-2-oxoethyl)(cyclopropyl)amino)-2-oxoethyl)-5-(3-(2-(diethylamino)ethyl)ureido)-1H-indazole-3-carboxamide

ID: ALA5219487

PubChem CID: 130299987

Max Phase: Preclinical

Molecular Formula: C29H36ClFN8O4

Molecular Weight: 615.11

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H36ClFN8O4/c1-3-37(4-2)13-12-33-29(43)35-19-8-11-23-21(14-19)27(28(32)42)36-39(23)17-25(41)38(20-9-10-20)16-24(40)34-15-18-6-5-7-22(30)26(18)31/h5-8,11,14,20H,3-4,9-10,12-13,15-17H2,1-2H3,(H2,32,42)(H,34,40)(H2,33,35,43)

Standard InChI Key:  XUPNFHQFTQMSEP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5219487

   ---

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: 615.11

Molecular Weight (Monoisotopic): 614.2532

AlogP: 2.70

#Rotatable Bonds: 14

Polar Surface Area: 154.69

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.03

CX Basic pKa: 9.04

CX LogP: 1.47

CX LogD: -0.18

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -2.28

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