3-(1H-Indol-3-yl)-N-phenethyl-2-(2-phenylacetylamino-propionylamino)-propionamide

ID: ALA3144501

PubChem CID: 90663968

Max Phase: Preclinical

Molecular Formula: C30H32N4O3

Molecular Weight: 496.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C30H32N4O3/c1-21(33-28(35)18-23-12-6-3-7-13-23)29(36)34-27(19-24-20-32-26-15-9-8-14-25(24)26)30(37)31-17-16-22-10-4-2-5-11-22/h2-15,20-21,27,32H,16-19H2,1H3,(H,31,37)(H,33,35)(H,34,36)/t21-,27-/m0/s1

Standard InChI Key:  PNHRJAUECMFZID-IDISGSTGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3144501

   benzylcarbonyl-Ala-Trp-NHEtPh

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: 496.61

Molecular Weight (Monoisotopic): 496.2474

AlogP: 3.30

#Rotatable Bonds: 11

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.44

CX Basic pKa: ┄

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.47

References

1. Weber D, Berger C, Eickelmann P, Antel J, Kessler H..  (2003)  Design of selective peptidomimetic agonists for the human orphan receptor BRS-3.,  46  (10): [PMID:12723954] [10.1021/jm0210921]

Source

Source(1):

• Scientific Literature