ID: ALA4079440

Max Phase: Preclinical

Molecular Formula: C41H56N8O12

Molecular Weight: 852.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12

Standard InChI:  InChI=1S/C41H56N8O12/c1-23(2)11-15-57-25-17-29(59-21-33(50)48-27(38(53)55-5)9-7-13-46-40(42)43)35-31(19-25)61-32-20-26(58-16-12-24(3)4)18-30(36(32)37(35)52)60-22-34(51)49-28(39(54)56-6)10-8-14-47-41(44)45/h11-12,17-20,27-28H,7-10,13-16,21-22H2,1-6H3,(H,48,50)(H,49,51)(H4,42,43,46)(H4,44,45,47)/t27-,28-/m0/s1

Standard InChI Key:  SKWSVICJYZFUFQ-NSOVKSMOSA-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: 852.94

Molecular Weight (Monoisotopic): 852.4018

AlogP: 2.24

#Rotatable Bonds: 24

Polar Surface Area: 301.73

Molecular Species: BASE

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.86

CX Basic pKa: 12.39

CX LogP: 0.62

CX LogD: -3.40

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.31

References

1. Lin S, Koh JJ, Aung TT, Lim F, Li J, Zou H, Wang L, Lakshminarayanan R, Verma C, Wang Y, Tan DT, Cao D, Beuerman RW, Ren L, Liu S..  (2017)  Symmetrically Substituted Xanthone Amphiphiles Combat Gram-Positive Bacterial Resistance with Enhanced Membrane Selectivity.,  60  (4): [PMID:28122182] [10.1021/acs.jmedchem.6b01403]

Source

Source(1):

• Scientific Literature