Details of the Drug

General Information of Drug (ID: DM8YUJT)

Drug Name

CWHM-12

Synonyms

cwhm-12; CWHM12; 1564286-55-0; (3S)-3-(3-bromo-5-(tert-butyl)phenyl)-3-(2-(3-hydroxy-5-((5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino)benzamido)acetamido)propanoic acid; CHEMBL3319237; CWHM 12; SCHEMBL15475283; GTPL10495; AOB2397; EX-A850; (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid; BDBM50497716; MFCD28385850; AKOS027423695; CS-3537; NCGC00390566-03; AS-16717; HY-18644; J-690209; (3S)-3-(3-bromo-5-tert-butylphenyl)-3-(2-(3-hydroxy-5-(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamido)acetamido)propanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Hepatic fibrosis	DB93.0	Preclinical	[1]
Pulmonary fibrosis	CB03.4	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

590.5

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C26H32BrN5O6
IUPAC Name: (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
InChI: InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N

Cross-matching ID

PubChem CID: 72949858
TTD ID: D0ALN1

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V/beta-6 (ITGAV/B6)	TTIQSVM	ITAV_HUMAN-ITB6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Targeting of alphav integrin identifies a core molecular pathway that regulates fibrosis in several organs. Nat Med. 2013 Dec;19(12):1617-24.