ID: ALA1170655

Max Phase: Preclinical

Molecular Formula: C126H187N29O34S6

Molecular Weight: 2844.45

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C126H187N29O34S6/c1-68(2)52-83(139-104(166)78(131)30-14-18-46-127)109(171)147-91(62-190)105(167)132-58-99(162)134-81(44-45-101(164)165)108(170)152-102(69(3)158)123(185)151-96(67-195)119(181)141-85(54-72-26-10-6-11-27-72)111(173)136-79(31-15-19-47-128)106(168)140-84(53-71-24-8-5-9-25-71)110(172)137-80(32-16-20-48-129)107(169)148-94(65-193)118(180)142-87(56-74-36-40-76(160)41-37-74)113(175)153-103(70(4)159)125(187)155-51-22-34-97(155)121(183)133-59-100(163)135-92(63-191)116(178)145-90(61-157)115(177)150-95(66-194)120(182)146-89(60-156)114(176)144-88(57-75-38-42-77(161)43-39-75)124(186)154-50-23-35-98(154)122(184)143-86(55-73-28-12-7-13-29-73)112(174)149-93(64-192)117(179)138-82(126(188)189)33-17-21-49-130/h5-13,24-29,36-43,68-70,78-98,102-103,156-161,190-195H,14-23,30-35,44-67,127-131H2,1-4H3,(H,132,167)(H,133,183)(H,134,162)(H,135,163)(H,136,173)(H,137,172)(H,138,179)(H,139,166)(H,140,168)(H,141,181)(H,142,180)(H,143,184)(H,144,176)(H,145,178)(H,146,182)(H,147,171)(H,148,169)(H,149,174)(H,150,177)(H,151,185)(H,152,170)(H,153,175)(H,164,165)(H,188,189)/t69-,70-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,98-,102+,103+/m1/s1

Standard InChI Key:  AIOPVGZTVNLKRJ-BNRBUJNPSA-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: 2844.45

Molecular Weight (Monoisotopic): 2842.2120

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