3-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-N'-indan-2-yl-N'-methyl-pentanediamide

ID: ALA5199394

Chembl Id: CHEMBL5199394

PubChem CID: 168291671

Max Phase: Preclinical

Molecular Formula: C27H36ClN3O2

Molecular Weight: 470.06

Names and Identifiers

Canonical SMILES:  CCN(CC)CCNC(=O)CC(CC(=O)N(C)C1Cc2ccccc2C1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H36ClN3O2/c1-4-31(5-2)15-14-29-26(32)18-23(20-10-12-24(28)13-11-20)19-27(33)30(3)25-16-21-8-6-7-9-22(21)17-25/h6-13,23,25H,4-5,14-19H2,1-3H3,(H,29,32)

Standard InChI Key:  HYKXZLSJHPXQOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199394

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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: 470.06

Molecular Weight (Monoisotopic): 469.2496

AlogP: 4.29

#Rotatable Bonds: 11

Polar Surface Area: 52.65

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.04

CX LogP: 3.97

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -0.99

References

1. Lv YB, Chen C, Yu QM, Lyu L, Peng YF, Tan XD..  (2022)  Synthesis and biological evaluation of novel pentanediamide derivatives as S-adenosyl-l-homocysteine hydrolase inhibitors.,  72  [PMID:35809817] [10.1016/j.bmcl.2022.128880]

Source

Source(1):

• Scientific Literature