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]
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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
CAS Number: 25908-26-3
TTD ID: D00MEV

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.