(S)-2,6-diamino-N-((10-chloroanthracen-9-yl)methyl)-N-(12-((1S,2S,3R,5S,6R)-3,5-diamino-2-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-6-((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yloxy)cyclohexyloxy)dodecyl)hexanamide heptahydrochloride

ID: ALA4064880

Chembl Id: CHEMBL4064880

PubChem CID: 137635793

Max Phase: Preclinical

Molecular Formula: C51H90Cl8N8O10

Molecular Weight: 1003.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cl.Cl.Cl.Cl.Cl.NCCCC[C@H](N)C(=O)N(CCCCCCCCCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N)Cc1c2ccccc2c(Cl)c2ccccc12

Standard InChI:  InChI=1S/C51H83ClN8O10.7ClH/c52-42-32-19-11-9-17-30(32)34(31-18-10-12-20-33(31)42)28-60(49(65)35(55)21-13-14-22-53)23-15-7-5-3-1-2-4-6-8-16-24-66-48-46(69-50-38(58)26-39(62)40(27-54)67-50)36(56)25-37(57)47(48)70-51-45(64)43(59)44(63)41(29-61)68-51;;;;;;;/h9-12,17-20,35-41,43-48,50-51,61-64H,1-8,13-16,21-29,53-59H2;7*1H/t35-,36-,37+,38+,39-,40+,41+,43-,44+,45+,46+,47-,48-,50+,51+;;;;;;;/m0......./s1

Standard InChI Key:  OJCKABTWIFFKGR-WGMMMFBVSA-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: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1003.72

Molecular Weight (Monoisotopic): 1002.5921

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lyu Y, Yang X, Goswami S, Gorityala BK, Idowu T, Domalaon R, Zhanel GG, Shan A, Schweizer F..  (2017)  Amphiphilic Tobramycin-Lysine Conjugates Sensitize Multidrug Resistant Gram-Negative Bacteria to Rifampicin and Minocycline.,  60  (9): [PMID:28409644] [10.1021/acs.jmedchem.6b01742]

Source

Source(1):

• Scientific Literature