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[5-(2,4-Dichloro-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-dicyclopropylmethyl-propyl-amine
ID: ALA110609
PubChem CID: 9886113
Max Phase: Preclinical
Molecular Formula: C19H24Cl2N4
Molecular Weight: 379.34
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CCCN(c1nc(-c2ccc(Cl)cc2Cl)n(C)n1)C(C1CC1)C1CC1
Standard InChI: InChI=1S/C19H24Cl2N4/c1-3-10-25(17(12-4-5-12)13-6-7-13)19-22-18(24(2)23-19)15-9-8-14(20)11-16(15)21/h8-9,11-13,17H,3-7,10H2,1-2H3
Standard InChI Key: OHAPFIXJEPEEFO-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
6.6292 -7.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1792 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7667 -5.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9625 -5.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0042 -6.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1667 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4875 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3042 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1417 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2250 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4750 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9750 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0542 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -6.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -8.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -8.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -7.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 -8.4417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.3417 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1625 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5000 -8.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 2 0
4 2 2 0
5 3 1 0
6 3 1 0
7 2 1 0
8 6 1 0
9 7 1 0
10 9 1 0
11 9 1 0
12 11 1 0
13 11 1 0
14 10 1 0
15 10 1 0
16 6 2 0
17 8 2 0
18 20 2 0
19 8 1 0
20 16 1 0
21 5 1 0
22 18 1 0
23 7 1 0
24 23 1 0
25 24 1 0
5 4 1 0
17 18 1 0
12 13 1 0
14 15 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Calculated Properties
Molecular Weight: 379.34 | Molecular Weight (Monoisotopic): 378.1378 | AlogP: 5.19 | #Rotatable Bonds: 7 |
Polar Surface Area: 33.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 1.11 | CX LogP: 6.23 | CX LogD: 6.23 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -1.27 |
References
1. Chen C, Dagnino R, Huang CQ, McCarthy JR, Grigoriadis DE.. (2001) 1-Alkyl-3-amino-5-aryl-1H-[1,2,4]triazoles: novel synthesis via cyclization of N-acyl-S-methylisothioureas with alkylhydrazines and their potent corticotropin-releasing factor-1 (CRF(1)) receptor antagonist activities., 11 (24): [PMID:11720866] [10.1016/s0960-894x(01)00657-6] |
2. Lowe RF, Nelson J, Dang TN, Crowe PD, Pahuja A, McCarthy JR, Grigoriadis DE, Conlon P, Saunders J, Chen C, Szabo T, Chen TK, Bozigian H.. (2005) Rational design, synthesis, and structure-activity relationships of aryltriazoles as novel corticotropin-releasing factor-1 receptor antagonists., 48 (5): [PMID:15743196] [10.1021/jm049339c] |