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N-Benzyl-3-(3-(hydroxymethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)benzenesulfonamide ID: ALA3110362
PubChem CID: 76310344
Max Phase: Preclinical
Molecular Formula: C23H19N5O3S
Molecular Weight: 445.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=S(=O)(NCc1ccccc1)c1cccc(-c2nn3c(CO)nnc3c3ccccc23)c1
Standard InChI: InChI=1S/C23H19N5O3S/c29-15-21-25-26-23-20-12-5-4-11-19(20)22(27-28(21)23)17-9-6-10-18(13-17)32(30,31)24-14-16-7-2-1-3-8-16/h1-13,24,29H,14-15H2
Standard InChI Key: AJKBVIQLEWDYEF-UHFFFAOYSA-N
Molfile:
RDKit 2D
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12.0329 -8.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7416 -9.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7464 -10.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5308 -10.3804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0108 -9.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5229 -9.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0347 -10.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3267 -10.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6206 -10.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6213 -11.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3341 -11.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0372 -11.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6200 -8.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6232 -8.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9163 -7.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2077 -8.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2105 -8.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9180 -9.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5043 -9.3176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 -8.9117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0889 -9.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0894 -10.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9066 -10.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3797 -8.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3784 -8.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 -7.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9628 -8.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9685 -8.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6775 -9.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7709 -8.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5692 -8.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
8 4 1 0
3 2 1 0
2 1 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 3 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
1 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
18 20 1 0
20 21 1 0
21 22 1 0
20 23 2 0
20 24 2 0
22 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
7 31 1 0
31 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 445.50Molecular Weight (Monoisotopic): 445.1209AlogP: 2.92#Rotatable Bonds: 6Polar Surface Area: 109.48Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.98CX Basic pKa: 0.29CX LogP: 2.58CX LogD: 2.57Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.42Np Likeness Score: -1.69
References 1. Fedorov O, Lingard H, Wells C, Monteiro OP, Picaud S, Keates T, Yapp C, Philpott M, Martin SJ, Felletar I, Marsden BD, Filippakopoulos P, Müller S, Knapp S, Brennan PE.. (2014) [1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomains., 57 (2): [PMID:24313754 ] [10.1021/jm401568s ]
