ID: ALA386393

Max Phase: Preclinical

Molecular Formula: C72H96N16O8

Molecular Weight: 1313.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(OCC(=O)NCCCn3cncn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCn1cncn1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCn1cncn1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCCn1cncn1)C2

Standard InChI:  InChI=1S/C72H96N16O8/c1-69(2,3)57-29-49-25-51-31-58(70(4,5)6)33-53(66(51)94-38-62(90)78-18-14-22-86-46-74-42-82-86)27-55-35-60(72(10,11)12)36-56(68(55)96-40-64(92)80-20-16-24-88-48-76-44-84-88)28-54-34-59(71(7,8)9)32-52(67(54)95-39-63(91)79-19-15-23-87-47-75-43-83-87)26-50(30-57)65(49)93-37-61(89)77-17-13-21-85-45-73-41-81-85/h29-36,41-48H,13-28,37-40H2,1-12H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)

Standard InChI Key:  VXNBRABVPLEVRB-UHFFFAOYSA-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: 1313.66

Molecular Weight (Monoisotopic): 1312.7597

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Chen X, Dings RP, Nesmelova I, Debbert S, Haseman JR, Maxwell J, Hoye TR, Mayo KH..  (2006)  Topomimetics of amphipathic beta-sheet and helix-forming bactericidal peptides neutralize lipopolysaccharide endotoxins.,  49  (26): [PMID:17181157] [10.1021/jm0610447]

Source

Source(1):

• Scientific Literature