ID: ALA5283116

Max Phase: Preclinical

Molecular Formula: C133H213N47O41S6

Molecular Weight: 3318.86

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C133H213N47O41S6/c1-8-65(5)103-126(217)170-78(44-64(3)4)115(206)164-72(24-13-15-37-134)109(200)162-73(25-14-16-38-135)112(203)174-87-59-223-225-61-89-122(213)161-71(26-17-39-147-130(139)140)106(197)152-53-99(190)159-81(47-94(138)185)107(198)153-54-98(189)158-79(46-69-31-33-70(183)34-32-69)116(207)173-86(108(199)154-55-100(191)160-85(57-182)129(220)221)58-222-227-63-91(177-119(210)83(49-102(194)195)169-120(211)84(56-181)171-118(209)82(48-101(192)193)168-111(202)75(28-19-41-149-132(143)144)163-110(201)74(166-121(87)212)27-18-40-148-131(141)142)128(219)180-43-21-30-92(180)125(216)155-52-96(187)156-67(7)105(196)172-90(124(215)179-104(66(6)9-2)127(218)176-89)62-226-224-60-88(175-113(204)77(35-36-93(137)184)157-97(188)51-151-95(186)50-136)123(214)167-80(45-68-22-11-10-12-23-68)117(208)165-76(114(205)178-103)29-20-42-150-133(145)146/h10-12,22-23,31-34,64-67,71-92,103-104,181-183H,8-9,13-21,24-30,35-63,134-136H2,1-7H3,(H2,137,184)(H2,138,185)(H,151,186)(H,152,197)(H,153,198)(H,154,199)(H,155,216)(H,156,187)(H,157,188)(H,158,189)(H,159,190)(H,160,191)(H,161,213)(H,162,200)(H,163,201)(H,164,206)(H,165,208)(H,166,212)(H,167,214)(H,168,202)(H,169,211)(H,170,217)(H,171,209)(H,172,196)(H,173,207)(H,174,203)(H,175,204)(H,176,218)(H,177,210)(H,178,205)(H,179,215)(H,192,193)(H,194,195)(H,220,221)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)(H4,145,146,150)/t65-,66-,67-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,103-,104-/m0/s1

Standard InChI Key:  ZIIMVAQJQATOMU-OSRKTWERSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3318.86

Molecular Weight (Monoisotopic): 3316.4351

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. Tian S, Durek T, Wang CK, Zdenek CN, Fry BG, Craik DJ, de Veer SJ..  (2022)  Engineering the Cyclization Loop of MCoTI-II Generates Targeted Cyclotides that Potently Inhibit Factor XIIa.,  65  (23.0): [PMID:36383928] [10.1021/acs.jmedchem.2c01080]

Source

Source(1):

• Scientific Literature