1-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)-2-(4-{1-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]hexahydro-4-pyridinyl}hexahydro-1-pyridinyl)ethane

ID: ALA266228

Chembl Id: CHEMBL266228

PubChem CID: 15156601

Max Phase: Preclinical

Molecular Formula: C48H56N6O8S2

Molecular Weight: 718.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

Standard InChI:  InChI=1S/C46H48N6O2.2CH4O3S/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44;2*1-5(2,3)4/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3;2*1H3,(H,2,3,4)

Standard InChI Key:  MMJHHMWONHLFTF-UHFFFAOYSA-N

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: 718.95

Molecular Weight (Monoisotopic): 718.3984

AlogP: 7.98

#Rotatable Bonds: 9

Polar Surface Area: 64.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.72

CX LogP: -1.52

CX LogD: -2.14

Aromatic Rings: 8

Heavy Atoms: 54

QED Weighted: 0.15

Np Likeness Score: 0.00

References

1. Léon P, Garbay-Jaureguiberry C, Lambert B, Le Pecq JB, Roques BP..  (1988)  Asymmetrical bisintercalators as potential antitumor agents.,  31  (5): [PMID:3283364] [10.1021/jm00400a023]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays