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Compounds
ALA4291252

NA

ID: ALA4291252

Chembl Id: CHEMBL4291252

PubChem CID: 10396108

Max Phase: Preclinical

Molecular Formula: C54H80N2O12

Molecular Weight: 949.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Standard InChI: InChI=1S/C54H80N2O12/c1-32-16-11-10-12-17-33(2)41(42-18-15-24-55-42)30-40-22-20-38(7)54(64,68-40)51(61)52(62)56-25-14-13-19-43(56)53(63)67-46(35(4)28-39-21-23-44(57)47(29-39)65-8)31-45(58)34(3)27-37(6)49(60)50(66-9)48(59)36(5)26-32/h10-12,15-18,24,27,32,34-36,38-41,43-44,46-47,49-50,55,57,60,64H,13-14,19-23,25-26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43+,44-,46+,47-,49-,50+,54-/m1/s1

Standard InChI Key: BFWRMDLGCDPIDE-RHRNTDMRSA-N

Alternative Forms

Parent:

ALA4291252
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(1H-pyrrol-2-yl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16

Associated Targets(Human)

FKBP1A Tclin FK506-binding protein 1A (1014 Activities)

Discover Target: FKBP1A

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

Associated Targets(non-human)

Fkbp1a Peptidyl-prolyl cis-trans isomerase FKBP1A (19 Activities)

Discover Target: Fkbp1a

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: 949.24	Molecular Weight (Monoisotopic): 948.5711	AlogP: 7.28	#Rotatable Bonds: 6
Polar Surface Area: 201.99	Molecular Species: NEUTRAL	HBA: 12	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96	CX Basic pKa: ┄	CX LogP: 8.45	CX LogD: 8.45
Aromatic Rings: 1	Heavy Atoms: 68	QED Weighted: 0.13	Np Likeness Score: 1.68

References

1. Guduru SKR, Arya P.. (2018) Synthesis and biological evaluation of rapamycin-derived, next generation small molecules., 9 (1): [PMID:30108899] [10.1039/C7MD00474E]

Source

Source(1):

Scientific Literature