(R)-2-(8-(methoxycarbonylamino)dibenzo[b,d]furan-3-sulfonamido)-3-methylbutanoic acid

Names and Identifiers

Canonical SMILES: COC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1

Standard InChI: InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1

Standard InChI Key: MKAIHDAGQJQAHA-QGZVFWFLSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA4764498
MMP-12 Inhibitor

Associated Targets(Human)

MMP12 Tchem Matrix metalloproteinase 12 (1130 Activities)

Discover Target: MMP12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: 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: 420.44	Molecular Weight (Monoisotopic): 420.0991	AlogP: 3.15	#Rotatable Bonds: 6
Polar Surface Area: 134.94	Molecular Species: ACID	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.86	CX Basic pKa: ┄	CX LogP: 2.77	CX LogD: -0.46
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.56	Np Likeness Score: -1.01

References

1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M. (2020) Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease., 63 (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285]

Source

Source(1):

Scientific Literature