3-(4-chlorophenyl)-N-ethyl-N-indan-2-yl-N'-(2-pyrrolidin-1-ylethyl)pentanediamide

ID: ALA5191946

Chembl Id: CHEMBL5191946

PubChem CID: 168285731

Max Phase: Preclinical

Molecular Formula: C28H36ClN3O2

Molecular Weight: 482.07

Names and Identifiers

Canonical SMILES:  CCN(C(=O)CC(CC(=O)NCCN1CCCC1)c1ccc(Cl)cc1)C1Cc2ccccc2C1

Standard InChI:  InChI=1S/C28H36ClN3O2/c1-2-32(26-17-22-7-3-4-8-23(22)18-26)28(34)20-24(21-9-11-25(29)12-10-21)19-27(33)30-13-16-31-14-5-6-15-31/h3-4,7-12,24,26H,2,5-6,13-20H2,1H3,(H,30,33)

Standard InChI Key:  KZLCDCIVPHFRJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191946

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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: 482.07

Molecular Weight (Monoisotopic): 481.2496

AlogP: 4.43

#Rotatable Bonds: 10

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: 8.56

CX LogP: 4.02

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.23

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