NA

ID: ALA4549149

PubChem CID: 155548837

Max Phase: Preclinical

Molecular Formula: C49H73N3O12

Molecular Weight: 896.13

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C/C=C/c2ccncc2N)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C

Standard InChI: InChI=1S/C49H73N3O12/c1-28-20-29(2)22-42(61-7)45-43(62-8)24-31(4)49(59,64-45)46(56)47(57)52-19-10-9-14-37(52)48(58)63-44(30(3)23-33-15-16-38(53)41(25-33)60-6)32(5)39(54)26-40(55)35(21-28)13-11-12-34-17-18-51-27-36(34)50/h11-12,17-18,21,23,27,29,31-33,35,37-39,41-45,53-54,59H,9-10,13-16,19-20,22,24-26,50H2,1-8H3/b12-11+,28-21+,30-23+/t29-,31+,32+,33-,35+,37-,38+,39-,41+,42-,43-,44+,45+,49+/m0/s1

Standard InChI Key: YXXSUTSDXWSZJW-MZFQTWMRSA-N

Molfile:

 
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M  END

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

HUVEC (11049 Activities)

Explore this target

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

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

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

Calculated Properties

Molecular Weight: 896.13	Molecular Weight (Monoisotopic): 895.5194	AlogP: 5.14	#Rotatable Bonds: 8
Polar Surface Area: 217.27	Molecular Species: NEUTRAL	HBA: 14	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96	CX Basic pKa: 5.98	CX LogP: 5.15	CX LogD: 5.13
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.15	Np Likeness Score: 1.23

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source