1'N-[1-(5-aminopentylcarbamoyl)-2-(1H-3-indolyl)-(1R)-ethyl]-1'N-methylspiro[2,3-dihydro-1H-indene-1,4'-(hexahydropyridine)]-1'-carboxamide

ID: ALA144146

Chembl Id: CHEMBL144146

PubChem CID: 44364061

Max Phase: Preclinical

Molecular Formula: C31H41N5O2

Molecular Weight: 515.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)N1CCC2(CCc3ccccc32)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCN

Standard InChI:  InChI=1S/C31H41N5O2/c1-35(30(38)36-19-15-31(16-20-36)14-13-23-9-3-5-11-26(23)31)28(29(37)33-18-8-2-7-17-32)21-24-22-34-27-12-6-4-10-25(24)27/h3-6,9-12,22,28,34H,2,7-8,13-21,32H2,1H3,(H,33,37)/t28-/m1/s1

Standard InChI Key:  XKNUACAJSZCRGE-MUUNZHRXSA-N

Alternative Forms

1. Parent:

   

   ALA144146

   N-[(2R)-1-(5-aminopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxamide

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: 515.70

Molecular Weight (Monoisotopic): 515.3260

AlogP: 4.36

#Rotatable Bonds: 9

Polar Surface Area: 94.46

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 3.60

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.23

References

1. Pasternak A, Pan Y, Marino D, Sanderson PE, Mosley R, Rohrer SP, Birzin ET, Huskey SE, Jacks T, Schleim KD, Cheng K, Schaeffer JM, Patchett AA, Yang L..  (1999)  Potent, orally bioavailable somatostatin agonists: good absorption achieved by urea backbone cyclization.,  9  (3): [PMID:10091708] [10.1016/s0960-894x(99)00016-5]

Source

Source(1):

• Scientific Literature