(S)-2-(4-Benzyl-piperazin-1-yl)-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: ALA502480

PubChem CID: 135869412

Max Phase: Preclinical

Molecular Formula: C37H45N7O2

Molecular Weight: 619.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21

Standard InChI:  InChI=1S/C37H45N7O2/c1-25(2)34-36(45)39-31-12-11-29(43-20-18-42(19-21-43)24-26-8-6-5-7-9-26)23-30(31)35-38-32-22-27(10-13-33(32)44(34)35)37(46)41(4)28-14-16-40(3)17-15-28/h5-13,22-23,25,28,34H,14-21,24H2,1-4H3,(H,39,45)/t34-/m0/s1

Standard InChI Key:  VWGBZQIJWXMOED-UMSFTDKQSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA502480

   ---

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: 619.81

Molecular Weight (Monoisotopic): 619.3635

AlogP: 5.34

#Rotatable Bonds: 6

Polar Surface Area: 76.95

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 8.65

CX LogP: 4.91

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.31

Np Likeness Score: -1.17

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