ID: ALA3143222

Max Phase: Preclinical

Molecular Formula: C27H51N7O9

Molecular Weight: 617.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CNC(=O)[C@H](C)NC(=O)[C@H](C)N)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@@H]1O

Standard InChI:  InChI=1S/C27H51N7O9/c1-6-32-17-9-16(30)20(18(35)21(17)43-26-19(36)22(31-5)27(4,39)11-40-26)42-25-15(29)8-7-14(41-25)10-33-24(38)13(3)34-23(37)12(2)28/h7,12-13,15-22,25-26,31-32,35-36,39H,6,8-11,28-30H2,1-5H3,(H,33,38)(H,34,37)/t12-,13-,15+,16-,17+,18+,19-,20+,21-,22+,25+,26+,27-/m0/s1

Standard InChI Key:  QPMQOFPFDJEOSC-JIFPZMAMSA-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: 617.74

Molecular Weight (Monoisotopic): 617.3748

AlogP: -4.19

#Rotatable Bonds: 12

Polar Surface Area: 257.93

Molecular Species: BASE

HBA: 14

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.16

CX Basic pKa: 9.75

CX LogP: -4.60

CX LogD: -11.04

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 1.21

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