ID: ALA4205776

Max Phase: Preclinical

Molecular Formula: C96H122N34O16

Molecular Weight: 2008.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCNC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12nc(N=C(N(C)C)N(C)C)cn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C96H122N34O16/c1-116(2)96(117(3)4)115-78-55-130(17)83(114-78)95(146)113-66-43-77(129(16)54-66)94(145)109-62-39-70(122(9)50-62)87(138)102-30-24-82(134)104-57-34-72(124(11)45-57)89(140)110-63-40-74(126(13)51-63)91(142)107-59-36-67(119(6)47-59)84(135)99-26-18-21-80(132)103-56-33-71(123(10)44-56)88(139)106-60-38-69(121(8)48-60)86(137)101-29-23-81(133)105-58-35-73(125(12)46-58)90(141)111-64-41-76(128(15)52-64)93(144)112-65-42-75(127(14)53-65)92(143)108-61-37-68(120(7)49-61)85(136)100-28-22-79(131)98-27-20-32-118(5)31-19-25-97/h33-55H,18-32,97H2,1-17H3,(H,98,131)(H,99,135)(H,100,136)(H,101,137)(H,102,138)(H,103,132)(H,104,134)(H,105,133)(H,106,139)(H,107,142)(H,108,143)(H,109,145)(H,110,140)(H,111,141)(H,112,144)(H,113,146)

Standard InChI Key:  BYRJDEYUSLUNTP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2008.25

Molecular Weight (Monoisotopic): 2006.9778

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. Castaneda CH, Scuderi MJ, Edwards TG, Harris GD, Dupureur CM, Koeller KJ, Fisher C, Bashkin JK..  (2016)  Improved Antiviral Activity of a Polyamide Against High-Risk Human Papillomavirus Via N-Terminal Guanidinium Substitution.,  7  (11): [PMID:27840672] [10.1039/C6MD00371K]

Source

Source(1):

• Scientific Literature