Allotide C4

ID: ALA3581562

PubChem CID: 122178944

Max Phase: Preclinical

Molecular Formula: C146H216N36O39S6

Molecular Weight: 3291.95

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC3=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C146H216N36O39S6/c1-17-73(10)114-138(212)155-62-110(188)159-92(52-80-32-23-22-24-33-80)127(201)171-101(133(207)168-98(146(220)221)51-72(8)9)67-225-226-68-102-134(208)173-100-65-223-222-64-86(148)121(195)175-116(75(12)19-3)139(213)157-78(15)120(194)161-94(55-83-60-151-70-156-83)129(203)163-91(53-81-40-42-84(184)43-41-81)122(196)153-61-109(187)158-88(36-27-28-46-147)124(198)169-99(131(205)164-96(57-112(190)191)123(197)154-63-111(189)174-115(74(11)18-2)141(215)178-117(76(13)20-4)140(214)166-95(56-108(150)186)130(204)160-89(125(199)170-102)44-45-107(149)185)66-224-227-69-103(135(209)179-119(79(16)183)145(219)182-49-31-39-106(182)144(218)181-48-30-38-105(181)137(211)176-118(77(14)21-5)142(216)177-114)172-126(200)90(50-71(6)7)162-128(202)93(54-82-59-152-87-35-26-25-34-85(82)87)165-136(210)104-37-29-47-180(104)143(217)97(58-113(192)193)167-132(100)206/h22-26,32-35,40-43,59-60,70-79,86,88-106,114-119,152,183-184H,17-21,27-31,36-39,44-58,61-69,147-148H2,1-16H3,(H2,149,185)(H2,150,186)(H,151,156)(H,153,196)(H,154,197)(H,155,212)(H,157,213)(H,158,187)(H,159,188)(H,160,204)(H,161,194)(H,162,202)(H,163,203)(H,164,205)(H,165,210)(H,166,214)(H,167,206)(H,168,207)(H,169,198)(H,170,199)(H,171,201)(H,172,200)(H,173,208)(H,174,189)(H,175,195)(H,176,211)(H,177,216)(H,178,215)(H,179,209)(H,190,191)(H,192,193)(H,220,221)/t73-,74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-,119-/m0/s1

Standard InChI Key:  PUOTVWLCQQUNQU-YFULTPRLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3581562

   ---

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

Calculated Properties

Molecular Weight: 3291.95

Molecular Weight (Monoisotopic): 3289.4350

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. Nguyen PQ, Luu TT, Bai Y, Nguyen GK, Pervushin K, Tam JP..  (2015)  Allotides: Proline-Rich Cystine Knot α-Amylase Inhibitors from Allamanda cathartica.,  78  (4): [PMID:25832441] [10.1021/np500866c]

Source

Source(1):

• Scientific Literature