ID: ALA501039

Max Phase: Preclinical

Molecular Formula: C117H181N35O40S6

Molecular Weight: 2910.34

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN)[C@@H](C)O)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)O)NC1=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C117H181N35O40S6/c1-13-53(8)88-109(184)142-74(116(191)192)49-198-193-44-69-99(174)136-68(43-154)98(173)138-70-45-194-196-47-72(141-112(187)91(56(11)157)147-95(170)62(26-27-85(166)167)129-80(161)36-118)102(177)144-86(51(4)5)107(182)128-38-81(162)125-39-84(165)143-89(54(9)155)110(185)140-71(100(175)134-64(35-79(120)160)96(171)149-92(57(12)158)115(190)152-31-17-23-75(152)104(179)127-41-83(164)131-69)46-195-197-48-73(139-108(183)87(52(6)7)145-105(180)76-24-18-30-151(76)114(189)66(135-97(172)67(42-153)137-101(70)176)33-58-37-124-60-21-15-14-20-59(58)60)103(178)148-90(55(10)156)111(186)132-61(22-16-28-123-117(121)122)94(169)133-63(34-78(119)159)93(168)126-40-82(163)130-65(32-50(2)3)113(188)150-29-19-25-77(150)106(181)146-88/h14-15,20-21,37,50-57,61-77,86-92,124,153-158H,13,16-19,22-36,38-49,118H2,1-12H3,(H2,119,159)(H2,120,160)(H,125,162)(H,126,168)(H,127,179)(H,128,182)(H,129,161)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,185)(H,141,187)(H,142,184)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H,166,167)(H,191,192)(H4,121,122,123)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1

Standard InChI Key:  PLYKNYPFBRPYNT-LYVJNYOLSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2910.34

Molecular Weight (Monoisotopic): 2908.1529

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. Svangård E, Göransson U, Hocaoglu Z, Gullbo J, Larsson R, Claeson P, Bohlin L..  (2004)  Cytotoxic cyclotides from Viola tricolor.,  67  (2): [PMID:14987049] [10.1021/np030101l]

2. Svangård E, Göransson U, Hocaoglu Z, Gullbo J, Larsson R, Claeson P, Bohlin L..  (2004)  Cytotoxic cyclotides from Viola tricolor.,  67  (2): [PMID:14987049] [10.1021/np030101l]

Source

Source(1):

• Scientific Literature