N,N'-(Octane-1,8-diyl)bis[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide]

ID: ALA2011471

PubChem CID: 70691518

Max Phase: Preclinical

Molecular Formula: C40H54N8O2

Molecular Weight: 678.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C40H54N8O2/c1-29-35(31-15-9-11-17-33(31)43-37(29)47-25-21-45(3)22-26-47)39(49)41-19-13-7-5-6-8-14-20-42-40(50)36-30(2)38(48-27-23-46(4)24-28-48)44-34-18-12-10-16-32(34)36/h9-12,15-18H,5-8,13-14,19-28H2,1-4H3,(H,41,49)(H,42,50)

Standard InChI Key:  FMIJNFTZRSVGEY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011471

   3-methyl-N-[8-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]octyl]-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide

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: 678.93

Molecular Weight (Monoisotopic): 678.4370

AlogP: 5.40

#Rotatable Bonds: 13

Polar Surface Area: 96.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.80

CX LogP: 6.72

CX LogD: 6.01

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: -0.58

References

1. Cappelli A, Manini M, Paolino M, Gallelli A, Anzini M, Mennuni L, Del Cadia M, De Rienzo F, Menziani MC, Vomero S..  (2011)  Bivalent Ligands for the Serotonin 5-HT3 Receptor.,  2  (8): [PMID:24900351] [10.1021/ml2000388]

Source

Source(1):

• Scientific Literature