N,N-Dimethyl-2-{3-[2-methyl-4-(2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-benzyl]-ureido}-acetamide

ID: ALA182852

Chembl Id: CHEMBL182852

Cas Number: 335154-66-0

PubChem CID: 6918573

Max Phase: Preclinical

Molecular Formula: C24H30N4O3

Molecular Weight: 422.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)N(C)C

Standard InChI:  InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)

Standard InChI Key:  KJEZELOIMUVVFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA182852

   1-(4-[N-(2-Dimethylamino-2-oxoethylcarbamoyl)aminomethyl]-3-methylbenzoyl)-2,3,4,5-tetrahydro-1H-1-benzazepine

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: 422.53

Molecular Weight (Monoisotopic): 422.2318

AlogP: 2.87

#Rotatable Bonds: 5

Polar Surface Area: 81.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.78

Np Likeness Score: -1.83

References

1. Pitt GR, Batt AR, Haigh RM, Penson AM, Robson PA, Rooker DP, Tartar AL, Trim JE, Yea CM, Roe MB..  (2004)  Non-peptide oxytocin agonists.,  14  (17): [PMID:15357997] [10.1016/j.bmcl.2004.04.107]

2. Yea CM, Allan CE, Ashworth DM, Barnett J, Baxter AJ, Broadbridge JD, Franklin RJ, Hampton SL, Hudson P, Horton JA, Jenkins PD, Penson AM, Pitt GR, Rivière P, Robson PA, Rooker DP, Semple G, Sheppard A, Haigh RM, Roe MB..  (2008)  New benzylureas as a novel series of potent, nonpeptidic vasopressin V2 receptor agonists.,  51  (24): [PMID:19053774] [10.1021/jm8008162]

Source

Source(1):

• Scientific Literature