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Compounds
ALA4159376

(2R,3S,7S,10S,E)-10-Isopropyl-2,7-dimethylspiro[11-oxa-3,8-diaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,6'-[1,4]dioxepan]-14-ene-4,6,9,12-tetraone

ID: ALA4159376

Chembl Id: CHEMBL4159376

PubChem CID: 118175749

Max Phase: Preclinical

Molecular Formula: C32H41N5O7

Molecular Weight: 607.71

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC1=O)COCCOC2

Standard InChI: InChI=1S/C32H41N5O7/c1-19(2)27-29(39)34-21(4)30(40)37-13-5-6-25(36-37)28(38)33-20(3)24-10-9-23-8-7-22(16-26(23)35-24)11-12-32(31(41)44-27)17-42-14-15-43-18-32/h7-12,16,19-21,25,27,36H,5-6,13-15,17-18H2,1-4H3,(H,33,38)(H,34,39)/b12-11+/t20-,21+,25+,27+/m1/s1

Standard InChI Key: NMDDFBLXEIOWBW-KJKRJXCASA-N

Alternative Forms

Parent:

ALA4159376
(2'R,5'S,11'S,14'S,18'E)-2',11'-dimethyl-14'-propan-2-ylspiro[1,4-dioxepane-6,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone

Associated Targets(Human)

PPIA Tclin Cyclophilin A (674 Activities)

Discover Target: PPIA

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

MT4 (17854 Activities)

Explore this target

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

Associated Targets(non-human)

Hepatitis C virus (23859 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: 607.71	Molecular Weight (Monoisotopic): 607.3006	AlogP: 2.04	#Rotatable Bonds: 1
Polar Surface Area: 148.19	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.09	CX Basic pKa: 3.49	CX LogP: 1.83	CX LogD: 1.83
Aromatic Rings: 2	Heavy Atoms: 44	QED Weighted: 0.41	Np Likeness Score: 0.68

References

1. Mackman RL, Steadman VA, Dean DK, Jansa P, Poullennec KG, Appleby T, Austin C, Blakemore CA, Cai R, Cannizzaro C, Chin G, Chiva JC, Dunbar NA, Fliri H, Highton AJ, Hui H, Ji M, Jin H, Karki K, Keats AJ, Lazarides L, Lee YJ, Liclican A, Mish M, Murray B, Pettit SB, Pyun P, Sangi M, Santos R, Sanvoisin J, Schmitz U, Schrier A, Siegel D, Sperandio D, Stepan G, Tian Y, Watt GM, Yang H, Schultz BE.. (2018) Discovery of a Potent and Orally Bioavailable Cyclophilin Inhibitor Derived from the Sanglifehrin Macrocycle., 61 (21): [PMID:30074795] [10.1021/acs.jmedchem.8b00802]

Source

Source(1):

Scientific Literature