Bis(2N-[5-(3-amino-3-imminopropylcarbamoyl)-1-methyl-1H-3-pyrrolyl]-1-methyl-4-(1-methyl-1H-2-pyrrolylcarboxamido)-1H-2-pyrrolecarboxamide)phthalamide; dichloride

ID: ALA409809

PubChem CID: 49796446

Max Phase: Preclinical

Molecular Formula: C50H58Cl2N18O8

Molecular Weight: 1037.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccccc4C(=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/C50H56N18O8.2ClH/c1-63-23-29(15-35(63)45(71)55-13-11-41(51)52)59-49(75)39-19-31(25-67(39)5)61-47(73)37-17-27(21-65(37)3)57-43(69)33-9-7-8-10-34(33)44(70)58-28-18-38(66(4)22-28)48(74)62-32-20-40(68(6)26-32)50(76)60-30-16-36(64(2)24-30)46(72)56-14-12-42(53)54;;/h7-10,15-26H,11-14H2,1-6H3,(H3,51,52)(H3,53,54)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,59,75)(H,60,76)(H,61,73)(H,62,74);2*1H

Standard InChI Key:  REOGUYMHGIWIJY-UHFFFAOYSA-N

Molfile:  

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M  END

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

Calculated Properties

Molecular Weight: 1037.12

Molecular Weight (Monoisotopic): 1036.4529

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