(4S,4aR,5S,5aR,6R,12aS)-4-Dimethylamino-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide

ID: ALA1433

Chembl Id: CHEMBL1433

Max Phase: Approved

First Approval: 1967

Molecular Formula: C22H24N2O8

Molecular Weight: 444.44

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Anhydrous doxycycline | Doxycycline (anhydrous)

Synonyms from Alternative Forms(68): Alodox | Atridox | Doryx | Doxy 100 | Doxy 200 | Doxy-Caps | Doxy-Lemmon | Doxychel Hyclate | Doxycycline Hyclate | Periostat | Vibra-Tabs | Vibramycin | Vibramycin Hyclate | Doxycycline | Doxycycline monohydrate | Doxirobe | Doxylin | Supracyclin | Xyrosa | GS-3065 | Doxychel | Monodox | Oracea | Doxycycline hydrochloride | Doxycycline hcl | NSC-756751 | Doxycycline fosfatex | AB-08 | AB08 | DMSC | Doxycycline calcium | Doxycycline hydrochloride hydrate | Doxycycline hydrochloride hemiethanolate hemihydrate | Azudoxat | Clinofug | Diocimex | Doxicrisol | Doxycyclini hyclas | Doxyprex | Duradoxal | Granudoxy | Mespafin | Monodoks | Retens | Ronaxan | Spanor | Tetraclean | Tetradox | Unacil | Vibraveineuse | Vibravenos | Zadorin | NSC-741421 | Acticlate | Acticlate cap | Cyclodox | Demix 100 | Demix 50 | Doryx mpc | Doxatet | Doxylar | Lymepak | Nordox | Ramysis | Vibramycin 50 | Vibramycin acne pack | Vibramycin-d | Vibrox

Canonical SMILES:  C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21

Standard InChI:  InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

Standard InChI Key:  JBIWCJUYHHGXTC-AKNGSSGZSA-N

Alternative Forms

1. Parent:

   

   ALA1433

   DOXYCYCLINE ANHYDROUS

2. Alternative Forms:

   

   ALA1433

   DOXYCYCLINE HYCLATE
3. 

   ALA1433

   Doxycycline monohydrate
4. 

   ALA1433

   Doxycycline Hydrochloride, Ready Made Solution
5. 

   ALA1433

   DOXYCYCLINE FOSFATEX
6. 

   ALA1433

   calcium;(6aR,10S,10aR,11S,11aR,12R)-8-carbamoyl-10-(dimethylamino)-4,6a,7,11-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-5-olate
7. 

   ALA1433

   Doxycycline hyclate

Molecule Features

Natural Product: Yes

Oral: Yes

Chemical Probe: No

Parenteral: Yes

Molecule Type: Small molecule

Topical: Yes

First In Class: No

Black Box: Yes

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 444.44

Molecular Weight (Monoisotopic): 444.1533

AlogP: -0.35

#Rotatable Bonds: 2

Polar Surface Area: 181.62

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa: 7.46

CX LogP: -3.29

CX LogD: -3.57

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: 1.81

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Source

Source(9):

• Scientific Literature
• PubChem BioAssays
• DrugMatrix
• TP-search Transporter Database
• Gene Expression Atlas Compounds
• MMV Pathogen Box
• SARS-CoV-2 Screening Data 2020-21
• IMI-CARE SARS-CoV-2 Data
• Fraunhofer HDAC6