3-(1H-Imidazol-4-yl)-3-[(4-phenoxy-benzyl)-(4-phenyl-butyl)-amino]-propionic acid

ID: ALA361521

PubChem CID: 44390087

Max Phase: Preclinical

Molecular Formula: C29H31N3O3

Molecular Weight: 469.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(c1c[nH]cn1)N(CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1

Standard InChI:  InChI=1S/C29H31N3O3/c33-29(34)19-28(27-20-30-22-31-27)32(18-8-7-11-23-9-3-1-4-10-23)21-24-14-16-26(17-15-24)35-25-12-5-2-6-13-25/h1-6,9-10,12-17,20,22,28H,7-8,11,18-19,21H2,(H,30,31)(H,33,34)

Standard InChI Key:  MARYRVHUZOQJMX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA361521

   3-(1H-Imidazol-4-yl)-3-[(4-phenoxy-benzyl)-(4-phenyl-butyl)-amino]-propionic acid

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: 469.59

Molecular Weight (Monoisotopic): 469.2365

AlogP: 6.24

#Rotatable Bonds: 13

Polar Surface Area: 78.45

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.12

CX Basic pKa: 7.84

CX LogP: 3.41

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.41

References

1. Saha AK, End DW..  (2005)  Novel beta-(imidazol-4-yl)-beta-amino acids: solid-phase synthesis and study of their inhibitory activity against geranylgeranyl protein transferase type I.,  15  (6): [PMID:15745827] [10.1016/j.bmcl.2005.01.042]

Source

Source(1):

• Scientific Literature