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Compounds
ALA3746261

(3S,4S)-tert-butyl 3-(5-fluoro-1H-benzo[d]imidazol-2-ylamino)-4-(4-isopropylbenzoyloxy)pyrrolidine-1-carboxylate

ID: ALA3746261

Chembl Id: CHEMBL3746261

PubChem CID: 72946943

Max Phase: Preclinical

Molecular Formula: C26H31FN4O4

Molecular Weight: 482.56

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1

Standard InChI: InChI=1S/C26H31FN4O4/c1-15(2)16-6-8-17(9-7-16)23(32)34-22-14-31(25(33)35-26(3,4)5)13-21(22)30-24-28-19-11-10-18(27)12-20(19)29-24/h6-12,15,21-22H,13-14H2,1-5H3,(H2,28,29,30)/t21-,22-/m0/s1

Standard InChI Key: OWXJEEIJHWOZKB-VXKWHMMOSA-N

Alternative Forms

Parent:

ALA3746261
tert-butyl (3S,4S)-3-[(6-fluoro-1H-benzimidazol-2-yl)amino]-4-(4-propan-2-ylbenzoyl)oxypyrrolidine-1-carboxylate

Associated Targets(Human)

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

BACE2 Tchem Beta secretase 2 (1716 Activities)

Discover Target: BACE2

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

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

Associated Targets(non-human)

MDCK (10148 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: Small molecule	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: 482.56	Molecular Weight (Monoisotopic): 482.2329	AlogP: 5.08	#Rotatable Bonds: 5
Polar Surface Area: 96.55	Molecular Species: NEUTRAL	HBA: 6	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.27	CX Basic pKa: 6.81	CX LogP: 5.48	CX LogD: 5.38
Aromatic Rings: 3	Heavy Atoms: 35	QED Weighted: 0.49	Np Likeness Score: -0.77

References

1. De Tran Q, Bepary S, Lee GH, Cho H, Park WK, Lim HJ.. (2016) Synthesis of (3S,4S)-4-aminopyrrolidine-3-ol derivatives and biological evaluation for their BACE1 inhibitory activities., 26 (1): [PMID:26608551] [10.1016/j.bmcl.2015.11.033]

Source

Source(1):

Scientific Literature