NA

ID: ALA4790027

Chembl Id: CHEMBL4790027

PubChem CID: 162669739

Max Phase: Preclinical

Molecular Formula: C150H243N45O44S6

Molecular Weight: 3573.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2

Standard InChI:  InChI=1S/C150H243N45O44S6/c1-16-78(14)118-145(236)167-63-112(202)169-88(40-43-114(204)205)127(218)175-90(42-45-116(208)209)129(220)188-102-66-240-241-67-103-140(231)176-89(41-44-115(206)207)128(219)180-95(56-76(10)11)132(223)186-101(65-197)137(228)192-104(68-242-244-70-106(190-125(216)84(173-138(102)229)31-21-23-47-152)142(233)193-117(77(12)13)146(237)195-51-27-35-108(195)144(235)183-97(58-81-36-38-82(198)39-37-81)133(224)184-99(147(238)239)60-110(155)200)139(230)174-86(33-25-49-163-149(158)159)124(215)185-100(64-196)136(227)179-92(53-73(4)5)121(212)166-62-113(203)170-93(54-74(6)7)130(221)178-91(52-72(2)3)120(211)165-61-111(201)168-83(30-20-22-46-151)122(213)189-107(143(234)194-118)71-245-243-69-105(191-134(225)96(177-119(210)79(15)153)57-80-28-18-17-19-29-80)141(232)182-98(59-109(154)199)135(226)181-94(55-75(8)9)131(222)172-85(32-24-48-162-148(156)157)123(214)171-87(126(217)187-103)34-26-50-164-150(160)161/h17-19,28-29,36-39,72-79,83-108,117-118,196-198H,16,20-27,30-35,40-71,151-153H2,1-15H3,(H2,154,199)(H2,155,200)(H,165,211)(H,166,212)(H,167,236)(H,168,201)(H,169,202)(H,170,203)(H,171,214)(H,172,222)(H,173,229)(H,174,230)(H,175,218)(H,176,231)(H,177,210)(H,178,221)(H,179,227)(H,180,219)(H,181,226)(H,182,232)(H,183,235)(H,184,224)(H,185,215)(H,186,223)(H,187,217)(H,188,220)(H,189,213)(H,190,216)(H,191,225)(H,192,228)(H,193,233)(H,194,234)(H,204,205)(H,206,207)(H,208,209)(H,238,239)(H4,156,157,162)(H4,158,159,163)(H4,160,161,164)/t78-,79-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-/m0/s1

Standard InChI Key:  TXNNLJDHEFCGNH-WWIHMOBQSA-N

Alternative Forms

1. Parent:

   

   ALA4790027

   ---

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: 3573.27

Molecular Weight (Monoisotopic): 3570.6485

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. Mayorga-Flores M,Chantôme A,Melchor-Meneses CM,Domingo I,Titaux-Delgado GA,Galindo-Murillo R,Vandier C,Del Río-Portilla F.  (2020)  Novel Blocker of Onco SK3 Channels Derived from Scorpion Toxin Tamapin and Active against Migration of Cancer Cells.,  11  (8): [PMID:32832033] [10.1021/acsmedchemlett.0c00300]

Source

Source(1):

• Scientific Literature