ID: ALA1170656

Max Phase: Preclinical

Molecular Formula: C128H187N31O35S6

Molecular Weight: 2912.49

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C(C)C)NC(=O)[C@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC3=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N2

Standard InChI:  InChI=1S/C128H187N31O35S6/c1-12-68(9)103-127(193)136-70(11)105(171)151-88-59-195-196-61-90-120(186)150-87(58-162)118(184)152-91-62-198-200-64-93(153-117(183)86(57-161)149-110(176)78(41-42-100(169)170)137-96(165)52-134-108(88)174)123(189)157-101(66(5)6)125(191)147-82(48-72-30-19-15-20-31-72)114(180)142-79(46-65(3)4)106(172)132-53-97(166)138-89(119(185)145-83(49-73-32-21-16-22-33-73)115(181)158-104(69(10)13-2)128(194)159-45-27-36-94(159)124(190)135-54-98(167)139-90)60-197-199-63-92(154-126(192)102(67(7)8)156-111(177)77(35-24-26-44-130)140-116(182)85(56-160)148-109(175)76(141-121(91)187)34-23-25-43-129)122(188)144-81(50-74-37-39-75(163)40-38-74)112(178)143-80(47-71-28-17-14-18-29-71)113(179)146-84(51-95(131)164)107(173)133-55-99(168)155-103/h14-22,28-33,37-40,65-70,76-94,101-104,160-163H,12-13,23-27,34-36,41-64,129-130H2,1-11H3,(H2,131,164)(H,132,172)(H,133,173)(H,134,174)(H,135,190)(H,136,193)(H,137,165)(H,138,166)(H,139,167)(H,140,182)(H,141,187)(H,142,180)(H,143,178)(H,144,188)(H,145,185)(H,146,179)(H,147,191)(H,148,175)(H,149,176)(H,150,186)(H,151,171)(H,152,184)(H,153,183)(H,154,192)(H,155,168)(H,156,177)(H,157,189)(H,158,181)(H,169,170)/t68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,101-,102-,103-,104-/m0/s1

Standard InChI Key:  AXGAZCWAIVSFHO-OHTGTQMRSA-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: 2912.49

Molecular Weight (Monoisotopic): 2910.2130

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. Gerlach SL, Burman R, Bohlin L, Mondal D, Göransson U..  (2010)  Isolation, characterization, and bioactivity of cyclotides from the Micronesian plant Psychotria leptothyrsa.,  73  (7): [PMID:20575512] [10.1021/np9007365]

Source

Source(1):

• Scientific Literature