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Propane-1-sulfonic acid [3-(5-ethynyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide ID: ALA3948349
PubChem CID: 49779976
Max Phase: Preclinical
Molecular Formula: C19H15F2N3O3S
Molecular Weight: 403.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
Standard InChI: InChI=1S/C19H15F2N3O3S/c1-3-7-28(26,27)24-15-6-5-14(20)16(17(15)21)18(25)13-10-23-19-12(13)8-11(4-2)9-22-19/h2,5-6,8-10,24H,3,7H2,1H3,(H,22,23)
Standard InChI Key: KZJYXJZFPQXMDG-UHFFFAOYSA-N
Molfile:
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
23.3816 -3.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4096 -4.2634 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.1053 -3.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5441 -3.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5423 -4.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2503 -5.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2485 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9572 -3.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9620 -4.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7464 -4.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.2264 -4.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7386 -3.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1470 -2.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9642 -2.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7387 -2.1402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3697 -3.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 -3.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5958 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1831 -2.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3680 -2.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9568 -1.4361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
20.9595 -4.2638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
22.5942 -4.2657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8193 -4.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6365 -4.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0445 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8365 -3.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1251 -2.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
4 5 2 0
5 6 1 0
6 9 2 0
8 7 2 0
7 4 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 8 1 0
12 13 1 0
13 14 1 0
13 15 2 0
14 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 14 1 0
20 21 1 0
16 22 1 0
17 23 1 0
23 2 1 0
2 24 1 0
24 25 1 0
25 26 1 0
4 27 1 0
27 28 3 0
M END Associated Targets(Human) Associated Targets(non-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: 403.41Molecular Weight (Monoisotopic): 403.0802AlogP: 3.21#Rotatable Bonds: 6Polar Surface Area: 91.92Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.87CX Basic pKa: 1.65CX LogP: 2.52CX LogD: 2.51Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.49Np Likeness Score: -1.53
References 1. (2012) Compounds and methods for kinase modulation, and indications thereof, 2. Klövekorn P, Pfaffenrot B, Juchum M, Selig R, Albrecht W, Zender L, Laufer SA.. (2021) From off-to on-target: New BRAF-inhibitor-template-derived compounds selectively targeting mitogen activated protein kinase kinase 4 (MKK4)., 210 [PMID:33199152 ] [10.1016/j.ejmech.2020.112963 ]
