ID: ALA4212172

Max Phase: Preclinical

Molecular Formula: C121H179N35O40S6

Molecular Weight: 2956.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)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)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@H]([C@@H](C)O)NC(=O)NNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N2

Standard InChI:  InChI=1S/C121H179N35O40S6/c1-12-55(6)90-112(188)142-78-52-202-200-50-76-105(181)136-68(39-82(122)163)101(177)150-95(60(11)162)119(195)156-35-19-27-79(156)108(184)130-44-85(166)133-74-48-198-197-47-73(141-111(187)89(54(4)5)145-109(185)80-28-20-33-154(80)117(193)70(36-53(2)3)132-84(165)43-127-97(173)69(40-88(170)171)137-99(175)65(26-18-32-125-120(123)124)134-113(189)91(56(7)158)148-107(78)183)98(174)128-42-83(164)131-66(30-31-87(168)169)100(176)147-93(58(9)160)115(191)143-75(104(180)135-67(37-61-22-14-13-15-23-61)96(172)129-45-86(167)152-153-121(196)151-94(59(10)161)116(192)144-76)49-199-201-51-77(140-102(178)72(46-157)139-103(74)179)106(182)149-92(57(8)159)114(190)138-71(38-62-41-126-64-25-17-16-24-63(62)64)118(194)155-34-21-29-81(155)110(186)146-90/h13-17,22-25,41,53-60,65-81,89-95,126,157-162H,12,18-21,26-40,42-52H2,1-11H3,(H2,122,163)(H,127,173)(H,128,174)(H,129,172)(H,130,184)(H,131,164)(H,132,165)(H,133,166)(H,134,189)(H,135,180)(H,136,181)(H,137,175)(H,138,190)(H,139,179)(H,140,178)(H,141,187)(H,142,188)(H,143,191)(H,144,192)(H,145,185)(H,146,186)(H,147,176)(H,148,183)(H,149,182)(H,150,177)(H,152,167)(H,168,169)(H,170,171)(H4,123,124,125)(H2,151,153,196)/t55-,56+,57+,58+,59+,60+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-/m0/s1

Standard InChI Key:  SPBQWPNWAILVAA-WRYUWNBUSA-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: 2956.37

Molecular Weight (Monoisotopic): 2954.1373

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. 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