ID: ALA3143220

Max Phase: Preclinical

Molecular Formula: C24H46N6O13

Molecular Weight: 626.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H46N6O13/c1-6(25)21(38)30-7(2)22(39)29-4-10-14(33)16(35)17(36)24(40-10)43-20-9(27)3-8(26)19(18(20)37)42-23-15(34)12(28)13(32)11(5-31)41-23/h6-20,23-24,31-37H,3-5,25-28H2,1-2H3,(H,29,39)(H,30,38)/t6-,7-,8+,9-,10+,11-,12-,13+,14+,15-,16+,17+,18-,19-,20+,23+,24+/m0/s1

Standard InChI Key:  UXISJXGPBWXXDC-FCFSDWEDSA-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: 626.66

Molecular Weight (Monoisotopic): 626.3123

AlogP: -8.28

#Rotatable Bonds: 10

Polar Surface Area: 340.81

Molecular Species: BASE

HBA: 17

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 17

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.87

CX Basic pKa: 9.34

CX LogP: -8.13

CX LogD: -12.64

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: 0.93

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]

Source

Source(1):

• Scientific Literature