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ID: ALA3322602
PubChem CID: 67914126
Max Phase: Preclinical
Molecular Formula: C29H37N3O6
Molecular Weight: 407.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCc1ccccc1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C25H33N3O2.C4H4O4/c1-18-13-15-27-24-21(28-19(2)9-7-14-26)17-22(29-3)25(23(18)24)30-16-8-12-20-10-5-4-6-11-20;5-3(6)1-2-4(7)8/h4-6,10-11,13,15,17,19,28H,7-9,12,14,16,26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: IDPQYNSBZBPBJL-WLHGVMLRSA-N
Molfile:
RDKit 2D 38 39 0 0 0 0 0 0 0 0999 V2000 13.8491 -2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1414 -3.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4336 -2.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7259 -3.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8491 -2.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5568 -3.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7259 -4.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0182 -2.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 -4.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0723 -5.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 -5.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -4.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -4.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5014 -5.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2167 -5.7882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9318 -5.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 -4.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2111 -4.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2067 -3.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 -3.3163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4936 -2.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2068 -1.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2044 -0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 -4.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7890 -6.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5045 -7.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -7.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2179 -6.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9334 -7.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6468 -6.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3623 -7.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9204 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9183 0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2021 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 0.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 1 5 2 0 1 6 1 0 4 7 2 0 4 8 1 0 9 10 2 0 10 11 1 0 11 14 2 0 13 12 2 0 12 9 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 12 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 9 25 1 0 25 26 1 0 11 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 24 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 24 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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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: 407.56 | Molecular Weight (Monoisotopic): 407.2573 | AlogP: 5.10 | #Rotatable Bonds: 11 |
Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 10.20 | CX LogP: 4.46 | CX LogD: 1.85 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.08 |
1. Chatterjee S, Tanabe K, Nodiff EA.. (2014) In search of next generation antimalarials., 24 (17): [PMID:25113931] [10.1016/j.bmcl.2014.07.059] |
Source(1):