ID: ALA427592

Max Phase: Preclinical

Molecular Formula: C51H62Cl2N18O8

Molecular Weight: 1053.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)[C@@H]4C5C=CC(C5)[C@H]4C(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCC(=N)N)n(C)c6)n(C)c5)n(C)c4)cn3C)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C51H60N18O8.2ClH/c1-64-20-28(14-34(64)44(70)56-11-9-40(52)53)58-46(72)36-16-30(22-66(36)3)60-48(74)38-18-32(24-68(38)5)62-50(76)42-26-7-8-27(13-26)43(42)51(77)63-33-19-39(69(6)25-33)49(75)61-31-17-37(67(4)23-31)47(73)59-29-15-35(65(2)21-29)45(71)57-12-10-41(54)55;;/h7-8,14-27,42-43H,9-13H2,1-6H3,(H3,52,53)(H3,54,55)(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77);2*1H/t26?,27?,42-,43-;;/m1../s1

Standard InChI Key:  MPULTTAUQOVHJK-ICJGYJOKSA-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: 1053.16

Molecular Weight (Monoisotopic): 1052.4842

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