N-[2-(1H-Indol-3-yl)-1-phenethylcarbamoyl-ethyl]-2-phenethylamino-propionamide

ID: ALA3144491

PubChem CID: 90663958

Max Phase: Preclinical

Molecular Formula: C30H34N4O2

Molecular Weight: 482.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H34N4O2/c1-22(31-18-16-23-10-4-2-5-11-23)29(35)34-28(20-25-21-33-27-15-9-8-14-26(25)27)30(36)32-19-17-24-12-6-3-7-13-24/h2-15,21-22,28,31,33H,16-20H2,1H3,(H,32,36)(H,34,35)/t22-,28-/m0/s1

Standard InChI Key:  CVEMWPNQHFKFCM-DWACAAAGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3144491

   (2S)-3-(1H-indol-3-yl)-N-(2-phenylethyl)-2-[[(2S)-2-(2-phenylethylamino)propanoyl]amino]propanamide

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: 482.63

Molecular Weight (Monoisotopic): 482.2682

AlogP: 3.77

#Rotatable Bonds: 12

Polar Surface Area: 86.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.83

CX Basic pKa: 8.45

CX LogP: 4.52

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -0.31

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