ID: ALA3245235

Max Phase: Preclinical

Molecular Formula: C23H42N6O8

Molecular Weight: 530.62

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(/C=N/N4CCOCC4)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O

Standard InChI:  InChI=1S/C23H42N6O8/c1-23(32)11-34-22(17(31)20(23)27-2)37-19-15(26)9-14(25)18(16(19)30)36-21-13(24)4-3-12(35-21)10-28-29-5-7-33-8-6-29/h3,10,13-22,27,30-32H,4-9,11,24-26H2,1-2H3/b28-10+/t13-,14+,15-,16+,17-,18-,19+,20-,21-,22-,23+/m1/s1

Standard InChI Key:  PVVJGFYTMUKJEB-CKACLPFOSA-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: 530.62

Molecular Weight (Monoisotopic): 530.3064

AlogP: -3.49

#Rotatable Bonds: 7

Polar Surface Area: 212.53

Molecular Species: BASE

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa: 9.68

CX LogP: -4.23

CX LogD: -9.93

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: 0.98

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