My Cart
You have no items in your shopping cart.
ID: ALA202792
PubChem CID: 44408497
Max Phase: Preclinical
Molecular Formula: C21H24ClN7O
Molecular Weight: 425.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C21H24ClN7O/c22-16-6-8-18(9-7-16)25-21-27-19(23-10-11-29-12-14-30-15-13-29)26-20(28-21)24-17-4-2-1-3-5-17/h1-9H,10-15H2,(H3,23,24,25,26,27,28)
Standard InChI Key: TYTFAOQPMRDEDD-UHFFFAOYSA-N
Molfile:
RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 11.0995 -4.9379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0983 -5.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8132 -6.1782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5297 -5.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5268 -4.9342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8114 -4.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3835 -6.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6693 -5.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 -4.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9611 -4.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -4.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2473 -5.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 -6.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2449 -6.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8090 -3.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0932 -3.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0941 -2.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3792 -2.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 -2.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6700 -3.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3855 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9588 -5.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6739 -6.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3878 -5.7604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.8190 -4.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1024 -4.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3923 -4.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1090 -6.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8254 -5.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9485 -2.0603 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 6 15 1 0 3 4 1 0 15 16 1 0 7 8 1 0 16 17 2 0 17 18 1 0 8 9 2 0 18 19 2 0 4 5 2 0 19 20 1 0 9 10 1 0 20 21 2 0 21 16 1 0 2 3 2 0 14 22 1 0 10 11 2 0 22 23 1 0 5 6 1 0 23 24 1 0 11 12 1 0 6 1 2 0 12 13 2 0 13 8 1 0 1 2 1 0 25 29 1 0 25 26 1 0 26 27 1 0 27 24 1 0 24 28 1 0 28 29 1 0 4 14 1 0 19 30 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 425.92 | Molecular Weight (Monoisotopic): 425.1731 | AlogP: 3.76 | #Rotatable Bonds: 8 |
Polar Surface Area: 87.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.55 | CX Basic pKa: 6.15 | CX LogP: 4.65 | CX LogD: 4.63 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.58 |
1. McKay GA, Reddy R, Arhin F, Belley A, Lehoux D, Moeck G, Sarmiento I, Parr TR, Gros P, Pelletier J, Far AR.. (2006) Triaminotriazine DNA helicase inhibitors with antibacterial activity., 16 (5): [PMID:16343901] [10.1016/j.bmcl.2005.11.076] |
Source(1):