ID: ALA526529

Max Phase: Preclinical

Molecular Formula: C116H179N35O40S6

Molecular Weight: 2896.31

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=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)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4C1=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/C116H179N35O40S6/c1-49(2)31-64-112(187)149-28-17-23-75(149)104(179)145-87(52(7)8)108(183)141-73(115(190)191)48-197-192-43-68-98(173)135-67(42-153)97(172)137-69-44-193-195-46-71(140-111(186)90(55(11)156)146-94(169)61(25-26-84(165)166)128-79(160)35-117)101(176)143-85(50(3)4)106(181)127-37-80(161)124-38-83(164)142-88(53(9)154)109(184)139-70(99(174)133-63(34-78(119)159)95(170)148-91(56(12)157)114(189)151-30-16-22-74(151)103(178)126-40-82(163)130-68)45-194-196-47-72(102(177)147-89(54(10)155)110(185)131-60(21-15-27-122-116(120)121)93(168)132-62(33-77(118)158)92(167)125-39-81(162)129-64)138-107(182)86(51(5)6)144-105(180)76-24-18-29-150(76)113(188)65(134-96(171)66(41-152)136-100(69)175)32-57-36-123-59-20-14-13-19-58(57)59/h13-14,19-20,36,49-56,60-76,85-91,123,152-157H,15-18,21-35,37-48,117H2,1-12H3,(H2,118,158)(H2,119,159)(H,124,161)(H,125,167)(H,126,178)(H,127,181)(H,128,160)(H,129,162)(H,130,163)(H,131,185)(H,132,168)(H,133,174)(H,134,171)(H,135,173)(H,136,175)(H,137,172)(H,138,182)(H,139,184)(H,140,186)(H,141,183)(H,142,164)(H,143,176)(H,144,180)(H,145,179)(H,146,169)(H,147,177)(H,148,170)(H,165,166)(H,190,191)(H4,120,121,122)/t53-,54-,55-,56-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+/m1/s1

Standard InChI Key:  BGGCSIYMQIZMAZ-DXBOVLASSA-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: 2896.31

Molecular Weight (Monoisotopic): 2894.1373

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]

Source

Source(1):

• Scientific Literature