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Compounds
ALA435018

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-Dihydroxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-6-(4-dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

ID: ALA435018

Chembl Id: CHEMBL435018

PubChem CID: 44350276

Max Phase: Preclinical

Molecular Formula: C37H67NO13

Molecular Weight: 733.94

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(O)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

Standard InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,44)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35?,36-,37-/m1/s1

Standard InChI Key: ABFBPCXYSBUSOM-DTRRXCIFSA-N

Alternative Forms

Parent:

ALA435018
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

Associated Targets(non-human)

Haemophilus influenzae (8812 Activities)

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

Chlamydia (5 Activities)

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

Pasteurella multocida (1166 Activities)

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

Streptococcus sp. (212 Activities)

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

Helicobacter pylori (3113 Activities)

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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: 733.94	Molecular Weight (Monoisotopic): 733.4612	AlogP: 1.79	#Rotatable Bonds: 7
Polar Surface Area: 193.91	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.44	CX Basic pKa: 8.38	CX LogP: 2.60	CX LogD: 1.57
Aromatic Rings: ┄	Heavy Atoms: 51	QED Weighted: 0.24	Np Likeness Score: 1.86

References

1. Chu DT, Plattner JJ, Katz L.. (1996) New directions in antibacterial research., 39 (20): [PMID:8831751] [10.1021/jm960294s]

Source

Source(1):

Scientific Literature