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(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide ID: ALA3706527
Cas Number: 136522-17-3
PubChem CID: 9865804
Max Phase: Preclinical
Molecular Formula: C24H39N3O2
Molecular Weight: 401.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](N)Cc1ccccc1
Standard InChI: InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1
Standard InChI Key: YJRJYYPXNAHNMD-LILSUDLASA-N
Molfile:
RDKit 2D
31 33 0 0 1 0 0 0 0 0999 V2000
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 3.1579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 1.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 -3.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9067 3.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2025 5.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 -3.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 3.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 -4.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -4.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2452 -3.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5005 7.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7999 5.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7994 8.2603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0988 6.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0986 7.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.7486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 1
9 4 1 1
5 2 1 0
6 1 1 0
7 1 1 0
8 3 1 0
9 10 1 0
10 6 1 0
11 5 1 0
12 7 1 0
13 3 2 0
9 14 1 0
15 8 1 0
10 16 1 6
17 14 1 0
18 11 1 0
19 12 1 0
20 15 1 0
21 15 1 0
22 15 1 0
23 17 2 0
24 17 1 0
25 19 1 0
26 18 1 0
27 23 1 0
28 24 2 0
29 28 1 0
12 11 1 0
25 26 1 0
29 27 2 0
12 30 1 6
11 31 1 6
M END Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 401.60Molecular Weight (Monoisotopic): 401.3042AlogP: 2.71#Rotatable Bonds: 6Polar Surface Area: 78.59Molecular Species: BASEHBA: 4HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.26CX LogP: 2.92CX LogD: 0.78Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: 0.15