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(S)-2-((2R,3R)-3-((S)-1-((3R,4S,5S)-4-((2S,3S)-3-azido-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-methylbutanamido)-3-methoxy-5-methylheptanoyl)pyrrolidin-2-yl)-3-methoxy-2-methylpropanamido)-3-phenylpropanoic acid ID: ALA4175495
PubChem CID: 122531668
Max Phase: Preclinical
Molecular Formula: C39H64N8O8
Molecular Weight: 772.99
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@H](C)N=[N+]=[N-]
Standard InChI: InChI=1S/C39H64N8O8/c1-12-24(4)34(46(9)38(51)32(26(6)43-44-40)42-37(50)33(23(2)3)45(7)8)30(54-10)22-31(48)47-20-16-19-29(47)35(55-11)25(5)36(49)41-28(39(52)53)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35H,12,16,19-22H2,1-11H3,(H,41,49)(H,42,50)(H,52,53)/t24-,25+,26-,28-,29-,30+,32-,33-,34-,35+/m0/s1
Standard InChI Key: XAELLNDYTBWRMA-LIQUTSOSSA-N
Molfile:
RDKit 2D
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29.3507 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3060 -5.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6905 -5.3991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.8604 -6.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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32.0197 -6.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6266 -5.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4570 -4.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.0829 -3.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0967 -4.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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28.4759 -6.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4230 -7.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.3832 -6.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8044 -4.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 2 0
1 6 1 0
1 7 1 0
2 8 1 1
8 9 1 0
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11 4 1 6
11 12 1 0
12 13 1 0
12 14 2 0
13 15 1 0
16 13 1 1
16 17 1 0
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18 19 1 0
18 20 1 1
17 21 1 1
17 22 1 0
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21 24 1 0
23 25 2 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
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31 32 1 1
32 33 1 0
31 34 1 0
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35 37 2 0
35 38 1 0
39 38 1 1
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19 47 1 0
27 48 1 6
11 49 1 0
39 50 1 0
50 51 1 0
50 52 2 0
49 53 1 6
53 54 2 0
54 55 2 0
49 56 1 0
M CHG 2 54 1 55 -1
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: 772.99Molecular Weight (Monoisotopic): 772.4847AlogP: 3.49#Rotatable Bonds: 22Polar Surface Area: 206.58Molecular Species: ACIDHBA: 9HBD: 3#RO5 Violations: 1HBA (Lipinski): 16HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: -10.71CX Basic pKa: 8.03CX LogP: -0.18CX LogD: 0.48Aromatic Rings: 1Heavy Atoms: 55QED Weighted: 0.09Np Likeness Score: 0.66
References 1. Dugal-Tessier J, Barnscher SD, Kanai A, Mendelsohn BA.. (2017) Synthesis and Evaluation of Dolastatin 10 Analogues Containing Heteroatoms on the Amino Acid Side Chains., 80 (9): [PMID:28885014 ] [10.1021/acs.jnatprod.7b00359 ]
