4-(5-(4-((methyl(8-(quinolin-4-ylamino)octyl)amino)methyl)phenyl)thiophen-2-yl)benzonitrile

ID: ALA4098670

Chembl Id: CHEMBL4098670

PubChem CID: 137659025

Max Phase: Preclinical

Molecular Formula: C36H38N4S

Molecular Weight: 558.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCCCCCCNc1ccnc2ccccc12)Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1

Standard InChI:  InChI=1S/C36H38N4S/c1-40(25-9-5-3-2-4-8-23-38-34-22-24-39-33-11-7-6-10-32(33)34)27-29-14-18-31(19-15-29)36-21-20-35(41-36)30-16-12-28(26-37)13-17-30/h6-7,10-22,24H,2-5,8-9,23,25,27H2,1H3,(H,38,39)

Standard InChI Key:  PZDIPZGBRWSZOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4098670

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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: 558.80

Molecular Weight (Monoisotopic): 558.2817

AlogP: 9.39

#Rotatable Bonds: 14

Polar Surface Area: 51.95

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.29

CX LogP: 8.63

CX LogD: 6.05

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: -1.13

References

1. Konstantinović J, Kiris E, Kota KP, Kugelman-Tonos J, Videnović M, Cazares LH, Terzić Jovanović N, Verbić TŽ, Andjelković B, Duplantier AJ, Bavari S, Šolaja BA..  (2018)  New Steroidal 4-Aminoquinolines Antagonize Botulinum Neurotoxin Serotype A in Mouse Embryonic Stem Cell Derived Motor Neurons in Postintoxication Model.,  61  (4): [PMID:29385334] [10.1021/acs.jmedchem.7b01710]

2. Konstantinović J, Videnović M, Orsini S, Bogojević K, D'Alessandro S, Scaccabarozzi D, Terzić Jovanović N, Gradoni L, Basilico N, Šolaja BA..  (2018)  Novel Aminoquinoline Derivatives Significantly Reduce Parasite Load in Leishmania infantum Infected Mice.,  9  (7): [PMID:30034591] [10.1021/acsmedchemlett.8b00053]

Source

Source(1):

• Scientific Literature