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ID: ALA1738740
PubChem CID: 52914861
Max Phase: Preclinical
Molecular Formula: C24H21N5O6S
Molecular Weight: 507.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2sc3cccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)c3c2c(=O)[nH]1
Standard InChI: InChI=1S/C24H21N5O6S/c25-24-27-20(32)19-18-11(2-1-3-16(18)36-21(19)28-24)9-26-13-4-5-14-12(8-13)10-29(22(14)33)15(23(34)35)6-7-17(30)31/h1-5,8,15,26H,6-7,9-10H2,(H,30,31)(H,34,35)(H3,25,27,28,32)/t15-/m0/s1
Standard InChI Key: QPDXRVRRCIFNSL-HNNXBMFYSA-N
Molfile:
RDKit 2D 36 40 0 0 0 0 0 0 0 0999 V2000 1.9855 12.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 9.9263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 13.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 0.8244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -1.3190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 2.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 11.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 11.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 12.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 12.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 -1.1993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 10.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 6.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 7.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 6.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 3.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 8.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 3.7970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 9.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 5.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 7.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 8.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 13.6074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 11.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 12.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 1 3 2 0 1 36 1 0 11 2 1 0 24 2 1 0 27 2 1 0 5 4 1 0 9 4 1 0 5 15 1 0 5 6 2 0 7 6 1 0 7 8 2 0 7 26 1 0 8 9 1 0 8 33 1 0 9 10 2 0 11 12 1 1 12 14 1 0 13 14 1 0 13 34 2 0 13 35 1 0 27 16 2 0 17 19 2 0 17 21 1 0 18 28 2 0 18 20 1 0 19 30 1 0 20 31 2 0 21 32 2 0 22 29 2 0 22 28 1 0 23 30 1 0 23 25 1 0 24 29 1 0 28 25 1 0 32 26 1 0 27 31 1 0 29 31 1 0 30 33 2 0 32 33 1 0 M END
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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: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 507.53 | Molecular Weight (Monoisotopic): 507.1213 | AlogP: 2.61 | #Rotatable Bonds: 8 |
Polar Surface Area: 178.71 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.28 | CX Basic pKa: 2.98 | CX LogP: 0.57 | CX LogD: -5.10 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.64 |
1. Zhang X, Zhou X, Kisliuk RL, Piraino J, Cody V, Gangjee A.. (2011) Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors., 19 (11): [PMID:21550809] [10.1016/j.bmc.2011.03.067] |
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