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SID26749011

ID: ALA24223

Cas Number: 80876-02-4

PubChem CID: 5525

Max Phase: Preclinical

Molecular Formula: C24H34N2O5

Molecular Weight: 430.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: CI-907 | Trandolapril-d5|(2R,3aS,7aR)-1-[(2S)-2-[[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-1H-indole-2-carboxylic Acid|1-(2-((1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoyl)octahydro-1H-indole-2-carboxylic acid|80876-02-4|NCGC00095153-01|starbld0004874|CHEMBL24223|SCHEMBL299136|DTXSID60861098|AKOS015967194|AC-5596|NCGC00095153-02|1-{2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl}octahydro-1H-indole-2-carboxylic acid (non-preferred name)|FT-0629998|NS00126175

Canonical SMILES:  CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21

Standard InChI:  InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)

Standard InChI Key:  VXFJYXUZANRPDJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.3417   -3.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -4.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -2.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -3.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   -4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -1.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -4.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -1.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1750   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1875   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750   -1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  2  1  0
  7  9  1  0
  8  4  1  0
  9  3  1  0
 10 11  1  0
 11  7  1  0
 12  3  2  0
 13  6  2  0
 14 10  2  0
 15 11  1  0
 16  6  1  0
 17 10  1  0
 18 15  1  0
 19 18  1  0
 20  4  1  0
 21  8  1  0
 22  9  1  0
 23 17  1  0
 24 19  2  0
 25 19  1  0
 26 20  1  0
 27 26  1  0
 28 23  1  0
 29 24  1  0
 30 25  2  0
 31 30  1  0
  5  8  1  0
 21 27  1  0
 29 31  2  0
M  END

Alternative Forms

  1. Parent:

    ALA24223

    CI-907

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LMNA Tbio Prelamin-A/C (36751 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cruzipain (33337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 430.55Molecular Weight (Monoisotopic): 430.2468AlogP: 2.77#Rotatable Bonds: 9
Polar Surface Area: 95.94Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.80CX Basic pKa: 5.21CX LogP: 1.95CX LogD: 0.29
Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.59Np Likeness Score: 0.10

References

1. PubChem BioAssay data set, 
2. Zimmermann M, Zimmermann-Kogadeeva M, Wegmann R, Goodman AL..  (2019)  Mapping human microbiome drug metabolism by gut bacteria and their genes.,  570  (7762): [PMID:31158845] [10.1038/s41586-019-1291-3]
3. Zhou, Haibin H and 7 more authors.  2013-02-14  Structure-based design of high-affinity macrocyclic peptidomimetics to block the menin-mixed lineage leukemia 1 (MLL1) protein-protein interaction.  [PMID:23244744]
4. He, Shihan S and 10 more authors.  2014-02-27  High-affinity small-molecule inhibitors of the menin-mixed lineage leukemia (MLL) interaction closely mimic a natural protein-protein interaction.  [PMID:24472025]
5. Pollock, Jonathan and 6 more authors.  2015-09-24  Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.  [PMID:26288158]
6. Borkin, Dmitry D and 12 more authors.  2016-02-11  Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).  [PMID:26744767]
7. Borkin, Dmitry D and 12 more authors.  2018-06-14  Complexity of Blocking Bivalent Protein-Protein Interactions: Development of a Highly Potent Inhibitor of the Menin-Mixed-Lineage Leukemia Interaction.  [PMID:29738674]
8. Chen, Qi-Bin QB, Gao, Jie J, Zou, Guo-An GA, Xin, Xue-Lei XL and Aisa, Haji Akber HA.  2018-06-22  Piperidine Alkaloids with Diverse Skeletons from Anacyclus pyrethrum.  [PMID:29775308]
9. Aguilar, Angelo A and 15 more authors.  2019-07-11  Structure-Based Discovery of M-89 as a Highly Potent Inhibitor of the Menin-Mixed Lineage Leukemia (Menin-MLL) Protein-Protein Interaction.  [PMID:31244110]
10. Xu, Shilin and 12 more authors.  2020-05-14  Discovery of M-808 as a Highly Potent, Covalent, Small-Molecule Inhibitor of the Menin-MLL Interaction with Strong In Vivo Antitumor Activity.  [PMID:32338903]