ID: ALA3245230

Max Phase: Preclinical

Molecular Formula: C19H38N6O7

Molecular Weight: 462.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O

Standard InChI:  InChI=1S/C19H38N6O7/c1-19(28)7-29-18(13(27)16(19)24-2)32-15-11(22)5-10(21)14(12(15)26)31-17-9(20)4-3-8(30-17)6-25-23/h3,9-18,24-28H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1

Standard InChI Key:  FDWLKBOFUDZIPL-YFMIWBNJSA-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: 462.55

Molecular Weight (Monoisotopic): 462.2802

AlogP: -4.35

#Rotatable Bonds: 7

Polar Surface Area: 225.75

Molecular Species: BASE

HBA: 13

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.55

CX Basic pKa: 9.68

CX LogP: -4.50

CX LogD: -10.20

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.13

Np Likeness Score: 1.69

References

1. Davies DH, Mallams AK, Counelis M, Loebenberg D, Moss EL, Waitz JA..  (1978)  Semisynthetic aminoglycoside antibacterials. 6. Synthesis of sisomicin, Antibiotic G-52, and novel 6'-substituted analogues of sisomicin from aminoglycoside 66-40C.,  21  (2): [PMID:413921] [10.1021/jm00200a009]

Source

Source(1):

• Scientific Literature