Bis(3-(diisopentylamino)propyl)dibenzo[b,d]thiophene-2,7-dicarboxylate dihydrochloride

ID: ALA3273719

PubChem CID: 90678283

Max Phase: Preclinical

Molecular Formula: C40H63ClN2O4S

Molecular Weight: 667.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCN(CCCOC(=O)c1ccc2c(c1)sc1ccc(C(=O)OCCCN(CCC(C)C)CCC(C)C)cc12)CCC(C)C.Cl

Standard InChI:  InChI=1S/C40H62N2O4S.ClH/c1-29(2)15-21-41(22-16-30(3)4)19-9-25-45-39(43)33-12-14-37-36(27-33)35-13-11-34(28-38(35)47-37)40(44)46-26-10-20-42(23-17-31(5)6)24-18-32(7)8;/h11-14,27-32H,9-10,15-26H2,1-8H3;1H

Standard InChI Key:  OUDISWOEBJCJQR-UHFFFAOYSA-N

Molfile:  

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M  END

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: 667.01

Molecular Weight (Monoisotopic): 666.4430

AlogP: 9.94

#Rotatable Bonds: 22

Polar Surface Area: 59.08

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.93

CX LogP: 10.55

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.55

References

1. Albrecht WL, Fleming RW, Horgan SW, Mayer GD..  (1977)  Bis-basic-substituted polycyclic aromatic compounds. A new class of antiviral agents. 8. Bis-basic derivatives of carbazole, dibenzofuran, and dibenzothiophene.,  20  (3): [PMID:191610] [10.1021/jm00213a011]

Source

Source(1):

• Scientific Literature