N-(2-(tert-Butoxycarbonylamino)-3-phenylpropanoyl)-1,3,4,9-tetrahydro-beta-carboline

ID: ALA3115639

Chembl Id: CHEMBL3115639

PubChem CID: 76321562

Max Phase: Preclinical

Molecular Formula: C25H29N3O3

Molecular Weight: 419.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCc2c([nH]c3ccccc23)C1

Standard InChI:  InChI=1S/C25H29N3O3/c1-25(2,3)31-24(30)27-21(15-17-9-5-4-6-10-17)23(29)28-14-13-19-18-11-7-8-12-20(18)26-22(19)16-28/h4-12,21,26H,13-16H2,1-3H3,(H,27,30)

Standard InChI Key:  DKIVZWLOMIBAAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3115639

   tert-butyl N-[1-oxo-3-phenyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]carbamate

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: 419.53

Molecular Weight (Monoisotopic): 419.2209

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -0.68

References

1. Zheng C, Fang Y, Tong W, Li G, Wu H, Zhou W, Lin Q, Yang F, Yang Z, Wang P, Peng Y, Pang X, Yi Z, Luo J, Liu M, Chen Y..  (2014)  Synthesis and biological evaluation of novel tetrahydro-β-carboline derivatives as antitumor growth and metastasis agents through inhibiting the transforming growth factor-β signaling pathway.,  57  (3): [PMID:24417479] [10.1021/jm401117t]

Source

Source(1):

• Scientific Literature