[2-(4-{2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylamino]-acetyl}-piperazin-1-yl)-ethyl]-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester

ID: ALA33412

Chembl Id: CHEMBL33412

PubChem CID: 44281205

Max Phase: Preclinical

Molecular Formula: C48H59N9O6

Molecular Weight: 858.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCN3CCN(C(=O)CNCCCOc4cccc(CN5CCCCC5)c4)CC3)c2)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C48H59N9O6/c1-54-42-20-7-6-19-41(42)44(38-15-4-2-5-16-38)52-45(46(54)59)53-47(60)51-39-17-10-14-37(31-39)35-63-48(61)50-22-25-55-26-28-57(29-27-55)43(58)33-49-21-12-30-62-40-18-11-13-36(32-40)34-56-23-8-3-9-24-56/h2,4-7,10-11,13-20,31-32,45,49H,3,8-9,12,21-30,33-35H2,1H3,(H,50,61)(H2,51,53,60)/t45-/m0/s1

Standard InChI Key:  MCNFWRDFEGILPS-GWHBCOKCSA-N

Alternative Forms

1. Parent:

   

   ALA33412

   [2-(4-{2-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylamino]-acetyl}-piperazin-1-yl)-ethyl]-carbamic acid 3-[3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-benzyl ester

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: 858.06

Molecular Weight (Monoisotopic): 857.4588

AlogP: 5.06

#Rotatable Bonds: 17

Polar Surface Area: 160.18

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.23

CX Basic pKa: 13.26

CX LogP: 4.46

CX LogD: 1.80

Aromatic Rings: 4

Heavy Atoms: 63

QED Weighted: 0.11

Np Likeness Score: -1.07

References

1. Kawanishi Y, Ishihara S, Tsushima T, Seno K, Miyagoshi M, Hagishita S, Ishikawa M, Shima N, Shimamura M, Ishihara Y.  (1996)  Synthesis and pharmacological evaluation of highly potent dual histamine H2 and gastrin receptor antagonists,  6  (13): [10.1016/S0960-894X(96)00249-1]

Source

Source(1):

• Scientific Literature