ID: ALA142949

Max Phase: Preclinical

Molecular Formula: C24H46N6O8

Molecular Weight: 546.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC1CC(N)C(OC2OC(CNC(=O)C(C)N)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O

Standard InChI:  InChI=1S/C24H46N6O8/c1-5-29-15-8-14(27)18(37-22-13(26)7-6-12(36-22)9-30-21(33)11(2)25)16(31)19(15)38-23-17(32)20(28-4)24(3,34)10-35-23/h6,11,13-20,22-23,28-29,31-32,34H,5,7-10,25-27H2,1-4H3,(H,30,33)

Standard InChI Key:  PCIXJNKTWRWWGP-UHFFFAOYSA-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

Properties

Molecular Weight: 546.67

Molecular Weight (Monoisotopic): 546.3377

AlogP: -3.70

#Rotatable Bonds: 10

Polar Surface Area: 228.83

Molecular Species: BASE

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.50

CX Basic pKa: 9.75

CX LogP: -4.07

CX LogD: -10.76

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.13

Np Likeness Score: 1.43

References

1. Kotretsou S, Mingeot-Leclercq MP, Constantinou-Kokotou V, Brasseur R, Georgiadis MP, Tulkens PM..  (1995)  Synthesis and antimicrobial and toxicological studies of amino acid and peptide derivatives of kanamycin A and netilmicin.,  38  (23): [PMID:7473599] [10.1021/jm00023a011]

2. Kotretsou S, Mingeot-Leclercq MP, Constantinou-Kokotou V, Brasseur R, Georgiadis MP, Tulkens PM..  (1995)  Synthesis and antimicrobial and toxicological studies of amino acid and peptide derivatives of kanamycin A and netilmicin.,  38  (23): [PMID:7473599] [10.1021/jm00023a011]

Source

Source(1):

• Scientific Literature