3-[(1-Benzyl-pyrrolidin-3-yl)-(2,2-diphenyl-ethyl)-amino]-3-(1H-imidazol-4-yl)-propionic acid

ID: ALA183296

PubChem CID: 44390077

Max Phase: Preclinical

Molecular Formula: C31H34N4O2

Molecular Weight: 494.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(c1c[nH]cn1)N(CC(c1ccccc1)c1ccccc1)C1CCN(Cc2ccccc2)C1

Standard InChI:  InChI=1S/C31H34N4O2/c36-31(37)18-30(29-19-32-23-33-29)35(27-16-17-34(21-27)20-24-10-4-1-5-11-24)22-28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19,23,27-28,30H,16-18,20-22H2,(H,32,33)(H,36,37)

Standard InChI Key:  PSHRGFIELWHFDG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA183296

   3-[(1-benzylpyrrolidin-3-yl)-(2,2-diphenylethyl)amino]-3-(1H-imidazol-5-yl)propanoic 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: 494.64

Molecular Weight (Monoisotopic): 494.2682

AlogP: 5.33

#Rotatable Bonds: 11

Polar Surface Area: 72.46

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.99

CX Basic pKa: 8.84

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.63

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