N,N'-Dicyclohexyl-N''-[2-(4-methyl-piperazin-1-yl)-1-naphthalen-2-ylmethyl-2-oxo-ethyl]-guanidine

ID: ALA1160973

PubChem CID: 44346369

Max Phase: Preclinical

Molecular Formula: C31H45N5O

Molecular Weight: 503.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)[C@H](Cc2ccc3ccccc3c2)N/C(=N/C2CCCCC2)NC2CCCCC2)CC1

Standard InChI:  InChI=1S/C31H45N5O/c1-35-18-20-36(21-19-35)30(37)29(23-24-16-17-25-10-8-9-11-26(25)22-24)34-31(32-27-12-4-2-5-13-27)33-28-14-6-3-7-15-28/h8-11,16-17,22,27-29H,2-7,12-15,18-21,23H2,1H3,(H2,32,33,34)/t29-/m0/s1

Standard InChI Key:  KFAMWAQIBQJQMP-LJAQVGFWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1160973

   1,2-dicyclohexyl-3-[(2S)-1-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-1-oxopropan-2-yl]guanidine

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: 503.74

Molecular Weight (Monoisotopic): 503.3624

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 59.97

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.85

CX LogP: 5.32

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.57

References

1. Salvino JM, Seoane PR, Douty BD, Awad MA, Hoyer D, Ross TM, Dolle RE, Houck WT, Faunce DM, Sawutz DG.  (1995)  Structure activity relationships of non-peptide bradykinin B2 receptor antagonists,  5  (4): [10.1016/0960-894X(95)00035-R]

Source

Source(1):

• Scientific Literature