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ID: ALA118400
PubChem CID: 5329471
Max Phase: Preclinical
Molecular Formula: C23H26N6OS
Molecular Weight: 434.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCCn2ccc(-c3cnc4c(-c5ccsc5)cnn4c3)cc2=O)CC1
Standard InChI: InChI=1S/C23H26N6OS/c1-26-8-10-27(11-9-26)5-2-6-28-7-3-18(13-22(28)30)20-14-24-23-21(15-25-29(23)16-20)19-4-12-31-17-19/h3-4,7,12-17H,2,5-6,8-11H2,1H3
Standard InChI Key: QZNBJKPMALDRGE-UHFFFAOYSA-N
Molfile:
RDKit 2D 31 35 0 0 0 0 0 0 0 0999 V2000 8.3125 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3125 -2.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -4.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -2.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6000 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5792 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 -1.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -4.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -3.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 -2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -6.0500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0792 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0417 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -1.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 3 1 0 6 14 1 0 7 6 1 0 8 3 1 0 9 11 1 0 10 2 1 0 11 7 2 0 12 15 1 0 13 2 1 0 14 4 2 0 15 16 2 0 16 7 1 0 17 30 1 0 18 25 1 0 19 20 1 0 20 13 2 0 21 9 2 0 22 13 1 0 23 22 2 0 24 26 1 0 25 27 1 0 26 17 1 0 27 17 1 0 28 29 1 0 29 12 1 0 30 28 1 0 31 18 1 0 8 6 2 0 10 5 2 0 19 23 1 0 9 12 1 0 24 18 1 0 M END
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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: 434.57 | Molecular Weight (Monoisotopic): 434.1889 | AlogP: 2.92 | #Rotatable Bonds: 6 |
Polar Surface Area: 58.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.10 | CX LogP: 1.79 | CX LogD: 1.01 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -2.10 |
1. Fraley ME, Rubino RS, Hoffman WF, Hambaugh SR, Arrington KL, Hungate RW, Bilodeau MT, Tebben AJ, Rutledge RZ, Kendall RL, McFall RC, Huckle WR, Coll KE, Thomas KA.. (2002) Optimization of a pyrazolo[1,5-a]pyrimidine class of KDR kinase inhibitors: improvements in physical properties enhance cellular activity and pharmacokinetics., 12 (24): [PMID:12443771] [10.1016/s0960-894x(02)00827-2] |
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