Details of the Drug

General Information of Drug (ID: DME9Q3V)

Drug Name
Sch-45752
Synonyms
Cephalochromin; MLS000876993; CHEMBL463175; NSC627953; NSC201419; 25908-26-3; SMR000440611; cefalochromin; 5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one; Sch 45752; AC1Q6DTF; AC1L4N2K; SCHEMBL1111561; MEGxm0_000312; cid_160115; ACon0_000585; ACon1_000126; MolPort-001-739-590; HMS2270H11; BDBM50269745; NSC-201419; NSC-627953; MCULE-6609850631; NCGC00180856-01; SR-01000758207; SR-01000758207-2; CEPHALOCHROMIN
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 518.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C28H22O10
IUPAC Name
5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[g]chromen-4-one
Canonical SMILES
CC1CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=C3C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)C)O)O)O)O)O
InChI
InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
InChIKey
JGQBYBXYRUCBQY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
160115
ChEBI ID
CHEMBL463175
CAS Number
25908-26-3
TTD ID
D00MEV
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) TTL53M6 MCL1_HUMAN Inhibitor [2]
Phosphodiesterase (PDE) TTUST1O NOUNIPROTAC Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) DTT MCL1 1.06E-04 1.29 2.97
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002639)
2 In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.
3 SCH 45752--an inhibitor of calmodulin-sensitive cyclic nucleotide phosphodiesterase activity. J Antibiot (Tokyo). 1993 Feb;46(2):207-13.