N-(9-Phenylpropyl-b-carboline-3-carbonyl)-Lphenylalanine

ID: ALA1094949

PubChem CID: 46193007

Max Phase: Preclinical

Molecular Formula: C30H27N3O3

Molecular Weight: 477.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c3ccccc3n(CCCc3ccccc3)c2cn1

Standard InChI:  InChI=1S/C30H27N3O3/c34-29(32-26(30(35)36)18-22-12-5-2-6-13-22)25-19-24-23-15-7-8-16-27(23)33(28(24)20-31-25)17-9-14-21-10-3-1-4-11-21/h1-8,10-13,15-16,19-20,26H,9,14,17-18H2,(H,32,34)(H,35,36)/t26-/m0/s1

Standard InChI Key:  BYIUTCTTWXMHNO-SANMLTNESA-N

Molfile:  

     RDKit          2D

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    9.6425   -1.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA1094949

   (2S)-3-phenyl-2-[[9-(3-phenylpropyl)pyrido[3,4-b]indole-3-carbonyl]amino]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: 477.56

Molecular Weight (Monoisotopic): 477.2052

AlogP: 5.25

#Rotatable Bonds: 9

Polar Surface Area: 84.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.74

CX Basic pKa: 1.91

CX LogP: 5.61

CX LogD: 2.42

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.48

References

1. Ma C, Cao R, Shi B, Li S, Chen Z, Yi W, Peng W, Ren Z, Song H..  (2010)  Synthesis and cytotoxic evaluation of N2-benzylated quaternary beta-carboline amino acid ester conjugates.,  45  (4): [PMID:20122764] [10.1016/j.ejmech.2009.12.060]

Source

Source(1):

• Scientific Literature