4-(3-((1-(3-((4-(1H-imidazol-1-yl)-2-methylquinolin-8-yloxy)methyl)-2,4-dichlorophenyl)-1H-pyrrol-2-yl)methylamino)-3-oxoprop-1-enyl)-N,N-dimethylbenzamide

ID: ALA1189175

Chembl Id: CHEMBL1189175

Max Phase: Preclinical

Molecular Formula: C37H32Cl2N6O3

Molecular Weight: 679.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1

Standard InChI:  InChI=1S/C37H32Cl2N6O3/c1-24-20-32(44-19-17-40-23-44)28-7-4-8-33(36(28)42-24)48-22-29-30(38)14-15-31(35(29)39)45-18-5-6-27(45)21-41-34(46)16-11-25-9-12-26(13-10-25)37(47)43(2)3/h4-20,23H,21-22H2,1-3H3,(H,41,46)/b16-11+

Standard InChI Key:  MESWIKFMVZMDSV-LFIBNONCSA-N

Alternative Forms

1. Parent:

   

   ALA1189175

   ---

2. Alternative Forms:

   

   ALA1189175

   4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;tetrahydrochloride

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: 679.61

Molecular Weight (Monoisotopic): 678.1913

AlogP: 7.44

#Rotatable Bonds: 10

Polar Surface Area: 94.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.18

CX LogP: 6.28

CX LogD: 6.26

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: -1.42

References

1. Gaikwad N, Nanduri S, Madhavi YV..  (2019)  Cinnamamide: An insight into the pharmacological advances and structure-activity relationships.,  181  [PMID:31376564] [10.1016/j.ejmech.2019.07.064]

Source

Source(1):

• Scientific Literature