ID: ALA3245221

Max Phase: Preclinical

Molecular Formula: C23H45N5O7

Molecular Weight: 503.64

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

Standard InChI:  InChI=1S/C23H45N5O7/c1-22(2,3)28-9-11-6-7-12(24)20(33-11)34-17-13(25)8-14(26)18(15(17)29)35-21-16(30)19(27-5)23(4,31)10-32-21/h6,12-21,27-31H,7-10,24-26H2,1-5H3/t12-,13+,14-,15+,16-,17-,18+,19-,20-,21-,23+/m1/s1

Standard InChI Key:  ICBFOQQTUKGTTQ-QZLJUJNXSA-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: 503.64

Molecular Weight (Monoisotopic): 503.3319

AlogP: -2.42

#Rotatable Bonds: 7

Polar Surface Area: 199.73

Molecular Species: BASE

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa: 9.73

CX LogP: -2.83

CX LogD: -10.29

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: 1.47

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