ID: ALA3245234

Max Phase: Preclinical

Molecular Formula: C21H39N5O10

Molecular Weight: 461.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H35N5O8.C2H4O2/c1-19(27)7-29-18(13(26)16(19)23-2)32-15-11(22)5-10(21)14(12(15)25)31-17-9(20)4-3-8(30-17)6-24-28;1-2(3)4/h3,6,9-18,23,25-28H,4-5,7,20-22H2,1-2H3;1H3,(H,3,4)/b24-6-;/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+;/m1./s1

Standard InChI Key:  BLHHITJIZWCMJA-XHXZHDBBSA-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: 461.52

Molecular Weight (Monoisotopic): 461.2486

AlogP: -3.35

#Rotatable Bonds: 6

Polar Surface Area: 220.29

Molecular Species: BASE

HBA: 13

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.64

CX Basic pKa: 9.95

CX LogP: -4.59

CX LogD: -9.54

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.11

Np Likeness Score: 1.57

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