{[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-methyl}-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: ALA284976

Chembl Id: CHEMBL284976

PubChem CID: 44280996

Max Phase: Preclinical

Molecular Formula: C42H47N7O6

Molecular Weight: 745.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C42H47N7O6/c1-48-36-20-7-6-19-35(36)38(32-15-4-2-5-16-32)46-39(40(48)51)47-41(52)45-33-17-10-14-31(25-33)29-55-42(53)44-27-37(50)43-21-12-24-54-34-18-11-13-30(26-34)28-49-22-8-3-9-23-49/h2,4-7,10-11,13-20,25-26,39H,3,8-9,12,21-24,27-29H2,1H3,(H,43,50)(H,44,53)(H2,45,47,52)/t39-/m0/s1

Standard InChI Key:  WDFRRHNMLAWMDT-KDXMTYKHSA-N

Alternative Forms

1. Parent:

   

   ALA284976

   {[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-methyl}-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: 745.88

Molecular Weight (Monoisotopic): 745.3588

AlogP: 5.45

#Rotatable Bonds: 14

Polar Surface Area: 153.70

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.91

CX Basic pKa: 8.74

CX LogP: 4.76

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: -0.97

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