Maduramicin

ID: ALA2105807

Chembl Id: CHEMBL2105807

Cas Number: 84878-61-5

PubChem CID: 68595

Product Number: M426234

Max Phase: Phase

Molecular Formula: C47H83NO17

Molecular Weight: 917.14

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Cygro | Maduramicin ammonium | Maduramycin ammonium | Prinicin ammonium | CL 273,703 | CL-273703 | Maduramicin|Maduramicin ammonium|Prinicin ammonium|Maduramycin ammonium|Cygro|84878-61-5|Maduramicin (ammonium)|61991-54-6|Maduramycin|UNII-5U912U22T2|azane;2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxShow More⌵

Canonical SMILES:  CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4O[C@@H]4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C.N

Standard InChI:  InChI=1S/C47H80O17.H3N/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50;/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50);1H3/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+;/m0./s1

Standard InChI Key:  WQGJEAMPBSZCIF-HKSLRPGUSA-N

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 917.14

Molecular Weight (Monoisotopic): 916.5396

AlogP: 4.32

#Rotatable Bonds: 13

Polar Surface Area: 208.75

Molecular Species: ACID

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 4.77

CX LogD: 1.62

Aromatic Rings: 0

Heavy Atoms: 64

QED Weighted: 0.20

Np Likeness Score: 1.94

References

1. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• USP Dictionary of USAN and International Drug Names
• DrugMatrix