N1,N3-bis(2-(2-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenoxy)ethyl)propane-1,3-diamine

ID: ALA5275672

Chembl Id: CHEMBL5275672

Max Phase: Preclinical

Molecular Formula: C29H34N10O2S2

Molecular Weight: 618.79

Names and Identifiers

Canonical SMILES:  Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2

Standard InChI:  InChI=1S/C29H34N10O2S2/c1-20-32-34-28-38(20)36-24(18-42-28)22-8-3-5-10-26(22)40-16-14-30-12-7-13-31-15-17-41-27-11-6-4-9-23(27)25-19-43-29-35-33-21(2)39(29)37-25/h3-6,8-11,30-31H,7,12-19H2,1-2H3

Standard InChI Key:  POVQQXDQCONOIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275672

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 618.79

Molecular Weight (Monoisotopic): 618.2308

AlogP: 3.23

#Rotatable Bonds: 14

Polar Surface Area: 128.66

Molecular Species: BASE

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.65

CX LogP: 0.91

CX LogD: -1.63

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -0.73

References

1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T..  (2022)  Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment.,  65  (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352]

Source

Source(1):

• Scientific Literature