ID: ALA410827

Max Phase: Preclinical

Molecular Formula: C49H57Cl2N19O8

Molecular Weight: 1038.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=N)N)n(C)c7)n(C)c6)n(C)c5)n4)cn3C)cn2C)cc1C(=O)NCCC(=N)N

Standard InChI:  InChI=1S/C49H55N19O8.2ClH/c1-63-22-28(14-34(63)44(71)54-12-10-40(50)51)58-48(75)38-18-30(24-67(38)5)60-46(73)36-16-26(20-65(36)3)56-42(69)32-8-7-9-33(62-32)43(70)57-27-17-37(66(4)21-27)47(74)61-31-19-39(68(6)25-31)49(76)59-29-15-35(64(2)23-29)45(72)55-13-11-41(52)53;;/h7-9,14-25H,10-13H2,1-6H3,(H3,50,51)(H3,52,53)(H,54,71)(H,55,72)(H,56,69)(H,57,70)(H,58,75)(H,59,76)(H,60,73)(H,61,74);2*1H

Standard InChI Key:  XQMFUUPPMAFBIS-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: 1038.10

Molecular Weight (Monoisotopic): 1037.4481

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