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ID: ALA473496
Max Phase: Preclinical
Molecular Formula: C21H28ClN5O3
Molecular Weight: 433.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCN(CCCCN2C(=O)CN(/N=C3\CCOc4ccc(Cl)cc43)C2=O)CC1
Standard InChI: InChI=1S/C21H28ClN5O3/c1-24-9-11-25(12-10-24)7-2-3-8-26-20(28)15-27(21(26)29)23-18-6-13-30-19-5-4-16(22)14-17(18)19/h4-5,14H,2-3,6-13,15H2,1H3/b23-18+
Standard InChI Key: HCCQMWRXEKOJGI-PTGBLXJZSA-N
Molfile:
RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 5.2256 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -4.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -4.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -2.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0835 -1.9734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8371 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3892 -1.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9767 -0.9814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1697 -1.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5566 -0.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2097 -1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 -0.2277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1629 1.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6779 1.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 2.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 3.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8641 4.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6846 4.1219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8340 2.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0202 4.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -3.2109 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 4 1 1 0 16 17 2 0 5 10 1 0 14 18 2 0 6 7 1 0 15 19 1 0 7 8 1 0 19 20 1 0 8 9 1 0 20 21 1 0 9 10 1 0 21 22 1 0 5 6 1 0 22 23 1 0 23 24 1 0 10 11 2 0 11 12 1 0 12 13 1 0 2 3 1 0 23 28 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 3 6 2 0 26 29 1 0 1 2 2 0 1 30 1 0 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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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: 433.94 | Molecular Weight (Monoisotopic): 433.1881 | AlogP: 2.12 | #Rotatable Bonds: 6 |
Polar Surface Area: 68.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 11.95 | CX Basic pKa: 8.30 | CX LogP: 1.59 | CX LogD: 0.64 |
Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.09 |
1. Du L, Li M, Yang Q, Tang Y, You Q, Xia L.. (2009) Molecular hybridization, synthesis, and biological evaluation of novel chroman I(Kr) and I(Ks) dual blockers., 19 (5): [PMID:19185489] [10.1016/j.bmcl.2009.01.022] |
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