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ID: ALA4865816
PubChem CID: 52918820
Max Phase: Preclinical
Molecular Formula: C21H20Cl2F3NO3
Molecular Weight: 462.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]([C@H](C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
Standard InChI: InChI=1S/C21H20Cl2F3NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11-,12+,18-/m0/s1
Standard InChI Key: KGRRVTLLKLACFN-IUUKEHGRSA-N
Molfile:
RDKit 2D 30 31 0 0 0 0 0 0 0 0999 V2000 3.8160 -23.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -23.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -24.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -24.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 -24.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 -23.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9649 -23.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 -25.8012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 -26.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6823 -27.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -25.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3984 -27.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 -28.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1118 -28.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8249 -28.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 -27.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 -27.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -23.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 -23.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -23.7314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 -22.4938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5373 -28.6891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -27.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -27.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -28.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -28.6815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -28.6831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -29.0914 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3979 -24.9682 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -24.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 4 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 6 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 2 18 1 0 18 1 1 0 1 19 1 0 19 20 1 0 19 21 2 0 15 22 1 0 10 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 5 29 1 0 1 30 1 6 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 462.30 | Molecular Weight (Monoisotopic): 461.0772 | AlogP: 6.18 | #Rotatable Bonds: 7 |
Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.90 | CX Basic pKa: ┄ | CX LogP: 6.43 | CX LogD: 3.21 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.66 |
1. Hahn MG, Lampe T, El Sheikh S, Griebenow N, Woltering E, Schlemmer KH, Dietz L, Gerisch M, Wunder F, Becker-Pelster EM, Mondritzki T, Tinel H, Knorr A, Kern A, Lang D, Hueser J, Schomber T, Benardeau A, Eitner F, Truebel H, Mittendorf J, Kumar V, van den Akker F, Schaefer M, Geiss V, Sandner P, Stasch JP.. (2021) Discovery of the Soluble Guanylate Cyclase Activator Runcaciguat (BAY 1101042)., 64 (9.0): [PMID:33872507] [10.1021/acs.jmedchem.0c02154] |
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