MCoTI-II

ID: ALA4217607

PubChem CID: 145974737

Max Phase: Preclinical

Molecular Formula: C137H219N49O46S6

Molecular Weight: 3480.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[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)NC(=O)[C@H](CSSC[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)N4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2

Standard InChI:  InChI=1S/C137H219N49O46S6/c1-10-64(7)105-130(229)174-75(40-62(3)4)118(217)169-74(31-32-92(139)191)116(215)167-73(24-17-37-152-137(147)148)115(214)178-85-57-234-235-58-86-125(224)165-69(21-14-34-149-134(141)142)108(207)155-49-97(196)162-77(42-93(140)192)109(208)156-50-96(195)161-76(41-67-27-29-68(190)30-28-67)119(218)177-84-56-233-237-60-88(180-121(220)80(45-103(204)205)173-123(222)83(55-189)175-120(219)79(44-102(202)203)172-114(213)72(23-16-36-151-136(145)146)166-113(212)71(168-124(85)223)22-15-35-150-135(143)144)132(231)185-38-18-25-90(185)127(226)159-48-95(194)160-66(9)107(206)176-87(126(225)184-106(65(8)11-2)131(230)179-86)59-236-238-61-89(133(232)186-39-19-26-91(186)128(227)170-70(117(216)183-105)20-12-13-33-138)181-129(228)104(63(5)6)182-100(199)47-153-94(193)46-154-110(209)78(43-101(200)201)171-122(221)82(54-188)164-99(198)51-157-111(210)81(53-187)163-98(197)52-158-112(84)211/h27-30,62-66,69-91,104-106,187-190H,10-26,31-61,138H2,1-9H3,(H2,139,191)(H2,140,192)(H,153,193)(H,154,209)(H,155,207)(H,156,208)(H,157,210)(H,158,211)(H,159,226)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,198)(H,165,224)(H,166,212)(H,167,215)(H,168,223)(H,169,217)(H,170,227)(H,171,221)(H,172,213)(H,173,222)(H,174,229)(H,175,219)(H,176,206)(H,177,218)(H,178,214)(H,179,230)(H,180,220)(H,181,228)(H,182,199)(H,183,216)(H,184,225)(H,200,201)(H,202,203)(H,204,205)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)(H4,147,148,152)/t64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,104-,105-,106-/m0/s1

Standard InChI Key:  AVOIFZYIRUELSS-HMQSQPBCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217607

   ---

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

Calculated Properties

Molecular Weight: 3480.96

Molecular Weight (Monoisotopic): 3478.4628

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