3-(3-(3-(5-((4-(2-chlorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-ylthio)methyl)-1,2,4-oxadiazol-3-yl)phenoxy)propoxy)propan-1-amine

ID: ALA2325219

PubChem CID: 68166517

Max Phase: Preclinical

Molecular Formula: C28H28ClN7O3S

Molecular Weight: 578.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCOCCCOc1cccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3Cl)n2)c1

Standard InChI:  InChI=1S/C28H28ClN7O3S/c29-23-8-1-2-9-24(23)36-27(20-10-13-31-14-11-20)33-34-28(36)40-19-25-32-26(35-39-25)21-6-3-7-22(18-21)38-17-5-16-37-15-4-12-30/h1-3,6-11,13-14,18H,4-5,12,15-17,19,30H2

Standard InChI Key:  LLSIXRBOETXJEL-UHFFFAOYSA-N

Molfile:  

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  2 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2325219

   3-[3-[3-[5-[[4-(2-Chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]propan-1-amine

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: 578.10

Molecular Weight (Monoisotopic): 577.1663

AlogP: 5.46

#Rotatable Bonds: 14

Polar Surface Area: 127.00

Molecular Species: BASE

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: 4.11

CX LogD: 1.49

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -2.09

References

1. Voronkov A, Holsworth DD, Waaler J, Wilson SR, Ekblad B, Perdreau-Dahl H, Dinh H, Drewes G, Hopf C, Morth JP, Krauss S..  (2013)  Structural basis and SAR for G007-LK, a lead stage 1,2,4-triazole based specific tankyrase 1/2 inhibitor.,  56  (7): [PMID:23473363] [10.1021/jm4000566]

Source

Source(1):

• Scientific Literature