(E)-Methyl 3-(4-(4-((E)-2-(4-chlorophenyl)-3-(3-(7-chloroquinolin-4-ylamino)propyl)guanidino)phenoxy)phenyl)-2-methylacrylate

ID: ALA3235674

PubChem CID: 86580081

Max Phase: Preclinical

Molecular Formula: C36H33Cl2N5O3

Molecular Weight: 654.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C(C)=C/c1ccc(Oc2ccc(N/C(=N/c3ccc(Cl)cc3)NCCCNc3ccnc4cc(Cl)ccc34)cc2)cc1

Standard InChI:  InChI=1S/C36H33Cl2N5O3/c1-24(35(44)45-2)22-25-4-13-30(14-5-25)46-31-15-11-29(12-16-31)43-36(42-28-9-6-26(37)7-10-28)41-20-3-19-39-33-18-21-40-34-23-27(38)8-17-32(33)34/h4-18,21-23H,3,19-20H2,1-2H3,(H,39,40)(H2,41,42,43)/b24-22+

Standard InChI Key:  FNGXBGVKCLKUCT-ZNTNEXAZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3235674

   methyl (E)-3-[4-[4-[[(Z)-N-(4-chlorophenyl)-N'-[3-[(7-chloro-4-quinolyl)amino]propyl]carbamimidoyl]amino]phenoxy]phenyl]-2-methyl-prop-2-enoate

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: 654.60

Molecular Weight (Monoisotopic): 653.1960

AlogP: 9.10

#Rotatable Bonds: 11

Polar Surface Area: 96.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 8.18

CX LogD: 7.58

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.04

Np Likeness Score: -0.80

References

1. Mishra A, Batchu H, Srivastava K, Singh P, Shukla PK, Batra S..  (2014)  Synthesis and evaluation of new diaryl ether and quinoline hybrids as potential antiplasmodial and antimicrobial agents.,  24  (7): [PMID:24630564] [10.1016/j.bmcl.2014.02.044]

Source

Source(1):

• Scientific Literature