Kibdelomycin

ID: ALA5267495

Chembl Id: CHEMBL5267495

Max Phase: Preclinical

Molecular Formula: C44H62Cl2N4O14

Molecular Weight: 941.90

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12

Standard InChI:  InChI=1S/C44H62Cl2N4O14/c1-16(2)33-35(53)29(41(56)50(33)42-38(59-10)37(62-23(9)51)36(20(6)61-42)64-43(47)57)34(52)28-18(4)11-13-24-25(14-12-17(3)27(24)28)63-26-15-44(58,39(54)21(7)60-26)22(8)49-40(55)32-31(46)30(45)19(5)48-32/h16,18,20-22,24-28,33,36-39,42,48,52,54,58H,3,11-15H2,1-2,4-10H3,(H2,47,57)(H,49,55)/b34-29-/t18-,20-,21+,22-,24-,25+,26-,27-,28-,33-,36+,37+,38+,39+,42+,44+/m0/s1

Standard InChI Key:  NTNKQRBKOGURQE-BWWOCIMWSA-N

Alternative Forms

1. Parent:

   

   ALA5267495

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 941.90

Molecular Weight (Monoisotopic): 940.3640

AlogP: 4.39

#Rotatable Bonds: 11

Polar Surface Area: 258.50

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.40

CX Basic pKa:

CX LogP: 4.03

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: 1.33

References

1. Singh SB..  (2016)  Discovery and development of kibdelomycin, a new class of broad-spectrum antibiotics targeting the clinically proven bacterial type II topoisomerase.,  24  (24): [PMID:27143131] [10.1016/j.bmc.2016.04.043]

Source

Source(1):

• Scientific Literature