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ID: ALA3338450
PubChem CID: 118715292
Max Phase: Preclinical
Molecular Formula: C25H28ClN3O7
Molecular Weight: 517.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1ncc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(NCc2ccc(OC)c(Cl)c2)n1
Standard InChI: InChI=1S/C25H28ClN3O7/c1-31-8-9-36-25-28-14-17(22(30)16-11-20(33-3)23(35-5)21(12-16)34-4)24(29-25)27-13-15-6-7-19(32-2)18(26)10-15/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,27,28,29)
Standard InChI Key: DWOHZVWMZVJTJI-UHFFFAOYSA-N
Molfile:
RDKit 2D 36 38 0 0 0 0 0 0 0 0999 V2000 2.9289 -13.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -13.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6358 -14.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -12.6744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -13.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -13.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -14.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 -13.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -12.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -15.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 -15.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 -16.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 -16.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7638 -16.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -15.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -12.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 -13.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -12.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -16.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -17.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -17.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -17.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -16.7553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -16.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -11.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 -11.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 -11.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 -11.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 -10.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -10.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -10.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8763 -11.8461 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.8696 -10.2096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5795 -10.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -13.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -12.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 6 2 0 5 4 2 0 4 1 1 0 5 6 1 0 6 7 1 0 7 8 2 0 9 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 10 1 0 1 16 1 0 16 17 1 0 17 18 1 0 14 19 1 0 19 20 1 0 13 21 1 0 21 22 1 0 12 23 1 0 23 24 1 0 9 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 28 32 1 0 29 33 1 0 33 34 1 0 18 35 1 0 35 36 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: 517.97 | Molecular Weight (Monoisotopic): 517.1616 | AlogP: 4.03 | #Rotatable Bonds: 13 |
Polar Surface Area: 110.26 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 4.44 | CX LogP: 4.40 | CX LogD: 4.40 |
Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -0.86 |
1. Sakamoto T, Koga Y, Hikota M, Matsuki K, Murakami M, Kikkawa K, Fujishige K, Kotera J, Omori K, Morimoto H, Yamada K.. (2014) Design and synthesis of novel 5-(3,4,5-trimethoxybenzoyl)-4-aminopyrimidine derivatives as potent and selective phosphodiesterase 5 inhibitors: scaffold hopping using a pseudo-ring by intramolecular hydrogen bond formation., 24 (22): [PMID:25442307] [10.1016/j.bmcl.2014.09.082] |
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