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

ID: ALA1098929

PubChem CID: 46192730

Max Phase: Preclinical

Molecular Formula: C32H31N3O3

Molecular Weight: 505.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H31N3O3/c1-2-38-32(37)28(20-24-14-7-4-8-15-24)34-31(36)27-21-26-25-17-9-10-18-29(25)35(30(26)22-33-27)19-11-16-23-12-5-3-6-13-23/h3-10,12-15,17-18,21-22,28H,2,11,16,19-20H2,1H3,(H,34,36)/t28-/m0/s1

Standard InChI Key:  NTZVPRQUJWYXMO-NDEPHWFRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1098929

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

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: 505.62

Molecular Weight (Monoisotopic): 505.2365

AlogP: 5.73

#Rotatable Bonds: 10

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.92

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.60

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