N-(9-Phenylpropyl-b-carboline-3-carbonyl)-L-methionine ethylester

ID: ALA1098928

PubChem CID: 46192728

Max Phase: Preclinical

Molecular Formula: C28H31N3O3S

Molecular Weight: 489.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H31N3O3S/c1-3-34-28(33)23(15-17-35-2)30-27(32)24-18-22-21-13-7-8-14-25(21)31(26(22)19-29-24)16-9-12-20-10-5-4-6-11-20/h4-8,10-11,13-14,18-19,23H,3,9,12,15-17H2,1-2H3,(H,30,32)/t23-/m0/s1

Standard InChI Key:  LQMMILPBIJWTCB-QHCPKHFHSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1098928

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

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: 489.64

Molecular Weight (Monoisotopic): 489.2086

AlogP: 5.24

#Rotatable Bonds: 11

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.92

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.89

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