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ID: ALA4744196
PubChem CID: 132088780
Max Phase: Preclinical
Molecular Formula: C18H19N7O2
Molecular Weight: 365.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
Standard InChI: InChI=1S/C18H19N7O2/c1-11-22-23-16(27-11)12-5-4-6-13(9-12)25-8-7-24(3)15-14(17(25)26)10-20-18(19-2)21-15/h4-6,9-10H,7-8H2,1-3H3,(H,19,20,21)
Standard InChI Key: BBMZMJUGZDHJCS-UHFFFAOYSA-N
Molfile:
RDKit 2D 27 30 0 0 0 0 0 0 0 0999 V2000 21.0905 -12.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0894 -13.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8042 -13.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5207 -13.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5178 -12.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8024 -12.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7967 -11.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4627 -10.8199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.2054 -10.0360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3804 -10.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1279 -10.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2358 -13.7801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9108 -13.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1729 -14.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5968 -15.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7823 -15.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6984 -13.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0086 -14.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8246 -14.4379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3315 -13.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0164 -13.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2012 -12.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8934 -9.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7863 -12.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 -15.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1489 -13.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4610 -14.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 6 7 1 0 4 12 1 0 12 13 1 0 13 17 1 0 12 14 1 0 16 14 1 0 18 15 1 0 15 16 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 10 23 1 0 13 24 2 0 15 25 1 0 20 26 1 0 26 27 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: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 365.40 | Molecular Weight (Monoisotopic): 365.1600 | AlogP: 1.97 | #Rotatable Bonds: 3 |
Polar Surface Area: 100.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.68 | CX LogP: 0.82 | CX LogD: 0.81 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.59 |
1. Díaz JL,Cuevas F,Pazos G,Álvarez-Bercedo P,Oliva AI,Sarmentero MÁ,Font D,Jiménez-Aquino A,Morón M,Port A,Pascual R,Dordal A,Portillo-Salido E,Reinoso RF,Vela JM,Almansa C. (2021) Bicyclic Diazepinones as Dual Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels and the Norepinephrine Transporter., 64 (4.0): [PMID:33591743] [10.1021/acs.jmedchem.0c01867] |
Source(1):