methyl 2-{4-[4-(3-acetamidopropoxy)-3-(4-methylpentyl)phenyl]butanamido}acetate

ID: ALA4239727

Chembl Id: CHEMBL4239727

PubChem CID: 145982752

Max Phase: Preclinical

Molecular Formula: C24H38N2O5

Molecular Weight: 434.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CNC(=O)CCCc1ccc(OCCCNC(C)=O)c(CCCC(C)C)c1

Standard InChI:  InChI=1S/C24H38N2O5/c1-18(2)8-5-10-21-16-20(9-6-11-23(28)26-17-24(29)30-4)12-13-22(21)31-15-7-14-25-19(3)27/h12-13,16,18H,5-11,14-15,17H2,1-4H3,(H,25,27)(H,26,28)

Standard InChI Key:  NICDQAITWQJICK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4239727

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.58

Molecular Weight (Monoisotopic): 434.2781

AlogP: 3.18

#Rotatable Bonds: 15

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.50

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.33

References

1. Itoh Y, Suzuki M..  (2018)  Design, synthesis, and biological evaluation of novel ubiquitin-activating enzyme inhibitors.,  28  (16): [PMID:29548576] [10.1016/j.bmcl.2018.03.004]

Source

Source(1):

• Scientific Literature