ID: ALA4213066

Max Phase: Preclinical

Molecular Formula: C92H114N34O16

Molecular Weight: 1952.15

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)N)cn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C92H114N34O16/c1-114(27-15-21-93)28-16-23-96-75(127)18-24-98-81(132)64-33-57(45-116(64)3)106-88(139)71-38-61(49-123(71)10)110-89(140)72-37-60(48-124(72)11)109-86(137)69-31-54(42-121(69)8)103-77(129)19-25-99-82(133)65-34-56(44-117(65)4)104-84(135)67-29-52(40-119(67)6)101-76(128)17-14-22-97-80(131)63-32-55(43-115(63)2)105-87(138)70-36-59(47-122(70)9)108-85(136)68-30-53(41-120(68)7)102-78(130)20-26-100-83(134)66-35-58(46-118(66)5)107-90(141)73-39-62(50-125(73)12)111-91(142)79-112-74(51-126(79)13)113-92(94)95/h29-51H,14-28,93H2,1-13H3,(H,96,127)(H,97,131)(H,98,132)(H,99,133)(H,100,134)(H,101,128)(H,102,130)(H,103,129)(H,104,135)(H,105,138)(H,106,139)(H,107,141)(H,108,136)(H,109,137)(H,110,140)(H,111,142)(H4,94,95,113)

Standard InChI Key:  PTCMHYKAIMIXRM-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: 1952.15

Molecular Weight (Monoisotopic): 1950.9152

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