(S)-2-Benzylamino-7-isopropyl-6-oxo-6,7-dihydro-5H-5,7a,12-triaza-dibenzo[a,e]azulene-10-carboxylic acid methyl-(1-methyl-piperidin-4-yl)-amide

ID: ALA503688

PubChem CID: 136036259

Max Phase: Preclinical

Molecular Formula: C33H38N6O2

Molecular Weight: 550.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1C(=O)Nc2ccc(NCc3ccccc3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21

Standard InChI:  InChI=1S/C33H38N6O2/c1-21(2)30-32(40)36-27-12-11-24(34-20-22-8-6-5-7-9-22)19-26(27)31-35-28-18-23(10-13-29(28)39(30)31)33(41)38(4)25-14-16-37(3)17-15-25/h5-13,18-19,21,25,30,34H,14-17,20H2,1-4H3,(H,36,40)/t30-/m0/s1

Standard InChI Key:  PKXKCWSYPLCFKQ-PMERELPUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA503688

   ---

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: 550.71

Molecular Weight (Monoisotopic): 550.3056

AlogP: 5.63

#Rotatable Bonds: 6

Polar Surface Area: 82.50

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.95

CX Basic pKa: 8.51

CX LogP: 4.43

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.12

References

1. Malik L, Kelly NM, Ma JN, Currier EA, Burstein ES, Olsson R..  (2009)  Discovery of non-peptidergic MrgX1 and MrgX2 receptor agonists and exploration of an initial SAR using solid-phase synthesis.,  19  (6): [PMID:19230660] [10.1016/j.bmcl.2009.01.085]

Source

Source(1):

• Scientific Literature