ID: ALA526697

Max Phase: Preclinical

Molecular Formula: C134H211N37O40S6

Molecular Weight: 3172.78

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N4CCC[C@H]4C(=O)N2)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC3=O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C134H211N37O40S6/c1-15-65(9)102-126(203)144-51-97(180)147-87-57-212-217-62-92(133(210)211)162-125(202)94-34-27-44-170(94)131(208)104(67(11)17-3)163-98(181)52-143-108(185)82(48-95(138)178)152-109(186)78(32-25-43-141-134(139)140)148-113(190)80(46-71-35-37-73(177)38-36-71)151-121(198)89-59-214-216-61-91(123(200)167-103(66(10)16-2)129(206)169-106(70(14)176)130(207)157-83(53-172)115(192)145-69(13)107(184)166-102)160-124(201)93-33-26-45-171(93)132(209)105(68(12)18-4)168-114(191)81(47-72-50-142-75-29-20-19-28-74(72)75)153-127(204)100(63(5)6)165-122(199)90(159-117(194)85(55-174)155-111(188)79(39-40-99(182)183)146-96(179)49-137)60-215-213-58-88(158-118(195)86(56-175)156-119(87)196)120(197)150-76(30-21-23-41-135)110(187)154-84(54-173)116(193)149-77(31-22-24-42-136)112(189)164-101(64(7)8)128(205)161-89/h19-20,28-29,35-38,50,63-70,76-94,100-106,142,172-177H,15-18,21-27,30-34,39-49,51-62,135-137H2,1-14H3,(H2,138,178)(H,143,185)(H,144,203)(H,145,192)(H,146,179)(H,147,180)(H,148,190)(H,149,193)(H,150,197)(H,151,198)(H,152,186)(H,153,204)(H,154,187)(H,155,188)(H,156,196)(H,157,207)(H,158,195)(H,159,194)(H,160,201)(H,161,205)(H,162,202)(H,163,181)(H,164,189)(H,165,199)(H,166,184)(H,167,200)(H,168,191)(H,169,206)(H,182,183)(H,210,211)(H4,139,140,141)/t65-,66-,67-,68-,69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1

Standard InChI Key:  YULKMYVXBQKDFK-PWPBMSJASA-N

Molecule Features

Natural Product: No

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: 3172.78

Molecular Weight (Monoisotopic): 3170.3938

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