ID: ALA4210529

Max Phase: Preclinical

Molecular Formula: C133H207N37O39S6

Molecular Weight: 3140.74

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)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]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CO)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=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](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

Standard InChI:  InChI=1S/C133H207N37O39S6/c1-14-65(9)102-127(204)143-50-97(179)146-88-58-211-210-57-87-108(185)142-49-96(178)145-78(38-39-99(181)182)111(188)154-84(54-173)118(195)159-91-61-214-212-59-89(158-119(196)85(55-174)156-120(88)197)121(198)149-75(29-20-22-40-134)110(187)153-83(53-172)116(193)148-76(30-21-23-41-135)112(189)164-101(64(7)8)129(206)162-90(122(199)150-79(45-70-34-36-72(176)37-35-70)113(190)147-77(31-24-42-139-133(137)138)109(186)151-81(47-95(136)177)107(184)141-51-98(180)163-104(67(11)16-3)131(208)169-43-25-32-93(169)125(202)160-87)60-213-215-62-92(124(201)167-103(66(10)15-2)130(207)157-86(56-175)117(194)155-82(52-171)115(192)144-69(13)106(183)166-102)161-126(203)94-33-26-44-170(94)132(209)105(68(12)17-4)168-114(191)80(152-128(205)100(63(5)6)165-123(91)200)46-71-48-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,48,63-69,75-94,100-105,140,171-176H,14-17,20-26,29-33,38-47,49-62,134-135H2,1-13H3,(H2,136,177)(H,141,184)(H,142,185)(H,143,204)(H,144,192)(H,145,178)(H,146,179)(H,147,190)(H,148,193)(H,149,198)(H,150,199)(H,151,186)(H,152,205)(H,153,187)(H,154,188)(H,155,194)(H,156,197)(H,157,207)(H,158,196)(H,159,195)(H,160,202)(H,161,203)(H,162,206)(H,163,180)(H,164,189)(H,165,200)(H,166,183)(H,167,201)(H,168,191)(H,181,182)(H4,137,138,139)/t65-,66-,67-,68-,69-,75-,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-/m0/s1

Standard InChI Key:  LNKLNUAMTRHBLB-GCDKHYDKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3140.74

Molecular Weight (Monoisotopic): 3138.3676

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. Camarero JA..  (2017)  Cyclotides, a versatile ultrastable micro-protein scaffold for biotechnological applications.,  27  (23): [PMID:29110985] [10.1016/j.bmcl.2017.10.051]

Source

Source(1):

• Scientific Literature