ID: ALA4208773

Max Phase: Preclinical

Molecular Formula: C121H145N41O22

Molecular Weight: 2525.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7cc(NC(=O)c8cc(NC(=O)CCNC(=O)c9cc(NC(=O)c%10cc(NC(=O)CCCNC(=O)c%11cc(NC(=O)c%12cc(NC(=O)c%13cc(NC(=O)CCNC(=O)c%14cc(NC(=O)c%15cc(NC(=O)c%16nccn%16C)cn%15C)cn%14C)cn%13C)cn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)n(C)c1

Standard InChI:  InChI=1S/C121H145N41O22/c1-146(36-19-27-122)37-20-29-123-99(163)22-30-126-106(169)69-39-95(159(14)54-69)142-110(173)73-43-97(161(16)58-73)144-108(171)71-41-93(157(12)56-71)140-103(167)25-31-127-107(170)70-40-96(160(15)55-70)143-111(174)74-44-98(162(17)59-74)145-109(172)72-42-94(158(13)57-72)141-104(168)26-34-130-115(178)87-50-80(65-151(87)6)135-117(180)89-46-76(61-153(89)8)132-101(165)23-32-128-113(176)85-49-79(64-149(85)4)134-116(179)88-45-75(60-152(88)7)131-100(164)21-18-28-125-112(175)84-48-78(63-148(84)3)136-119(182)91-52-82(67-155(91)10)138-118(181)90-47-77(62-154(90)9)133-102(166)24-33-129-114(177)86-51-81(66-150(86)5)137-120(183)92-53-83(68-156(92)11)139-121(184)105-124-35-38-147(105)2/h35,38-68H,18-34,36-37,122H2,1-17H3,(H,123,163)(H,125,175)(H,126,169)(H,127,170)(H,128,176)(H,129,177)(H,130,178)(H,131,164)(H,132,165)(H,133,166)(H,134,179)(H,135,180)(H,136,182)(H,137,183)(H,138,181)(H,139,184)(H,140,167)(H,141,168)(H,142,173)(H,143,174)(H,144,171)(H,145,172)

Standard InChI Key:  HLBJFRGFWADVNR-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: 2525.76

Molecular Weight (Monoisotopic): 2524.1488

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