Methyl 2-{4-[4-(3-benzamidopropoxy)-3-(4-methylpentyl)phenyl]butanamido}acetate

ID: ALA4251415

Chembl Id: CHEMBL4251415

PubChem CID: 145986296

Max Phase: Preclinical

Molecular Formula: C29H40N2O5

Molecular Weight: 496.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CNC(=O)CCCc1ccc(OCCCNC(=O)c2ccccc2)c(CCCC(C)C)c1

Standard InChI:  InChI=1S/C29H40N2O5/c1-22(2)10-7-14-25-20-23(11-8-15-27(32)31-21-28(33)35-3)16-17-26(25)36-19-9-18-30-29(34)24-12-5-4-6-13-24/h4-6,12-13,16-17,20,22H,7-11,14-15,18-19,21H2,1-3H3,(H,30,34)(H,31,32)

Standard InChI Key:  INQUXDDGDLVZSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4251415

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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: 496.65

Molecular Weight (Monoisotopic): 496.2937

AlogP: 4.48

#Rotatable Bonds: 16

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: 4.90

CX LogD: 4.90

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.47

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