ID: ALA384119

Max Phase: Preclinical

Molecular Formula: C72H84Cl3N27O12

Molecular Weight: 1516.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=N)N)n(C)c7)n(C)c6)n(C)c5)cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=N)N)n(C)c7)n(C)c6)n(C)c5)c4)cn3C)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C72H81N27O12.3ClH/c1-91-31-43(19-49(91)64(103)79-13-10-58(73)74)85-70(109)55-25-46(34-97(55)7)88-67(106)52-22-40(28-94(52)4)82-61(100)37-16-38(62(101)83-41-23-53(95(5)29-41)68(107)89-47-26-56(98(8)35-47)71(110)86-44-20-50(92(2)32-44)65(104)80-14-11-59(75)76)18-39(17-37)63(102)84-42-24-54(96(6)30-42)69(108)90-48-27-57(99(9)36-48)72(111)87-45-21-51(93(3)33-45)66(105)81-15-12-60(77)78;;;/h16-36H,10-15H2,1-9H3,(H3,73,74)(H3,75,76)(H3,77,78)(H,79,103)(H,80,104)(H,81,105)(H,82,100)(H,83,101)(H,84,102)(H,85,109)(H,86,110)(H,87,111)(H,88,106)(H,89,107)(H,90,108);3*1H

Standard InChI Key:  WVYRDPITVGJUSE-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: 1516.62

Molecular Weight (Monoisotopic): 1515.6558

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. Wang W, Lown JW..  (1992)  Anti-HIV-I activity of linked lexitropsins.,  35  (15): [PMID:1322989] [10.1021/jm00093a023]

Source

Source(1):

• Scientific Literature