The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(S)-5-amino-2-((2S,3S)-2-((S)-2-((S)-2-amino-3-methylbutanamido)-3-methylbutanamido)-3-methylpentanamido)-5-oxopentanoic acid ID: ALA4745340
PubChem CID: 162649087
Max Phase: Preclinical
Molecular Formula: C21H39N5O6
Molecular Weight: 457.57
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C21H39N5O6/c1-7-12(6)17(20(30)24-13(21(31)32)8-9-14(22)27)26-19(29)16(11(4)5)25-18(28)15(23)10(2)3/h10-13,15-17H,7-9,23H2,1-6H3,(H2,22,27)(H,24,30)(H,25,28)(H,26,29)(H,31,32)/t12-,13-,15-,16-,17-/m0/s1
Standard InChI Key: YHKJSNNIDFLCHB-PTTAZLHSSA-N
Molfile:
RDKit 2D
32 31 0 0 0 0 0 0 0 0999 V2000
35.1049 -18.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.8126 -18.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5203 -19.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5203 -18.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8126 -17.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2239 -18.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.9357 -18.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6434 -17.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.6434 -18.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9357 -19.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6434 -20.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.2239 -20.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3511 -18.8305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.0588 -18.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7665 -19.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.7665 -18.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0588 -17.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7665 -17.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3511 -17.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3511 -16.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4743 -18.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.1820 -18.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8897 -17.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.1820 -19.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8897 -18.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5974 -18.8305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5203 -17.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1049 -17.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8897 -20.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8897 -20.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5974 -21.2821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.1820 -21.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0
9 13 1 0
16 21 1 0
25 26 1 0
1 2 1 0
2 4 1 0
4 3 2 0
2 5 1 1
6 7 1 0
7 9 1 0
9 8 2 0
7 10 1 6
10 11 1 0
10 12 1 0
13 14 1 0
14 16 1 1
16 15 2 0
14 17 1 0
17 18 1 6
17 19 1 0
19 20 1 0
21 22 1 0
22 25 1 0
25 23 2 0
22 24 1 6
5 27 1 0
5 28 1 0
24 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 457.57Molecular Weight (Monoisotopic): 457.2900AlogP: -0.52#Rotatable Bonds: 14Polar Surface Area: 193.71Molecular Species: ACIDHBA: 6HBD: 6#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 8#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.77CX Basic pKa: 8.21CX LogP: -2.51CX LogD: -2.56Aromatic Rings: ┄Heavy Atoms: 32QED Weighted: 0.20Np Likeness Score: 0.20
References 1. Kapadia A,Sharma KK,Maurya IK,Singh V,Khullar M,Jain R. (2021) Structural and mechanistic insights into the inhibition of amyloid-β aggregation by Aβ fragment derived synthetic peptides., 212 [PMID:33395622 ] [10.1016/j.ejmech.2020.113126 ]