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)-1-((S)-2-acetamido-4-methylpentanoyl)-N-((S)-1-((S)-1-((2S,3S)-1-((S)-2-((S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)pyrrolidine-2-carboxamide ID: ALA4218308
PubChem CID: 145970996
Max Phase: Preclinical
Molecular Formula: C44H70N8O9
Molecular Weight: 855.09
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
Standard InChI: InChI=1S/C44H70N8O9/c1-10-28(6)37(44(61)52-21-15-19-36(52)41(58)47-32(22-26(2)3)42(59)50(8)9)49-39(56)34(25-53)48-38(55)31(24-30-16-12-11-13-17-30)46-40(57)35-18-14-20-51(35)43(60)33(23-27(4)5)45-29(7)54/h11-13,16-17,26-28,31-37,53H,10,14-15,18-25H2,1-9H3,(H,45,54)(H,46,57)(H,47,58)(H,48,55)(H,49,56)/t28-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Standard InChI Key: MSMRGHNSJWZSIL-RPXHOIECSA-N
Molfile:
RDKit 2D
61 63 0 0 0 0 0 0 0 0999 V2000
8.1210 -3.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 -4.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0597 -4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4897 -4.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4544 -5.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6848 -3.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4476 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1269 -4.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1477 -3.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3825 -2.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1466 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 -1.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8735 -2.9394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5786 -3.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3254 -2.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3045 -2.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5578 -4.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2588 -4.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0106 -3.4059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7358 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1628 -3.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4369 -3.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7567 -2.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4862 -1.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4160 -4.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1202 -4.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8668 -3.4819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8460 -4.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0952 -5.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8003 -5.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3703 -5.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5471 -4.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3099 -4.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9349 -3.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5050 -3.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8480 -5.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6121 -5.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4146 -5.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3072 -3.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5399 -2.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3425 -2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9738 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2064 -1.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6403 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3220 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0864 -4.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0203 -5.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8186 -5.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7878 -6.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7584 -3.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0151 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9076 -3.0415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5761 -1.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6740 -3.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7062 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2301 -5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9304 -5.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6571 -5.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6794 -4.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9786 -4.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3539 -6.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0
9 13 1 0
16 19 1 0
22 25 1 0
28 32 1 0
35 39 1 0
2 1 1 6
2 4 1 0
4 3 2 0
2 5 1 0
6 7 1 0
7 9 1 1
9 8 2 0
7 10 1 0
11 12 1 0
12 10 1 0
11 6 1 0
14 13 1 6
14 16 1 0
16 15 2 0
14 17 1 0
17 18 1 0
19 20 1 0
20 22 1 0
22 21 2 0
20 23 1 1
23 24 1 0
26 25 1 6
26 28 1 0
28 27 2 0
26 29 1 0
29 30 1 1
29 31 1 0
32 33 1 0
33 35 1 6
35 34 2 0
33 36 1 0
37 38 1 0
38 36 1 0
37 32 1 0
39 40 1 0
40 41 1 0
40 42 1 1
42 43 1 0
43 51 1 0
43 44 1 0
1 45 1 0
45 46 1 0
5 47 1 0
47 48 1 0
47 49 1 0
45 50 2 0
41 52 1 0
41 53 2 0
52 54 1 0
52 55 1 0
18 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 18 1 0
31 61 1 0
M END Associated Targets(Human) 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: 855.09Molecular Weight (Monoisotopic): 854.5266AlogP: 0.87#Rotatable Bonds: 21Polar Surface Area: 226.66Molecular Species: NEUTRALHBA: 9HBD: 6#RO5 Violations: 2HBA (Lipinski): 17HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.61CX Basic pKa: ┄CX LogP: 0.66CX LogD: 0.66Aromatic Rings: 1Heavy Atoms: 61QED Weighted: 0.10Np Likeness Score: -0.16
References 1. Du L, Grigsby SM, Yao A, Chang Y, Johnson G, Sun H, Nikolovska-Coleska Z.. (2018) Peptidomimetics for Targeting Protein-Protein Interactions between DOT1L and MLL Oncofusion Proteins AF9 and ENL., 9 (9): [PMID:30258537 ] [10.1021/acsmedchemlett.8b00175 ]
