ID: ALA4785688

Max Phase: Preclinical

Molecular Formula: C143H230N42O42S6

Molecular Weight: 3402.07

Molecule Type: Unknown

Representations

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](C)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)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/C143H230N42O42S6/c1-17-74(14)112-138(224)158-59-106(191)161-84(38-41-108(193)194)121(207)166-86(40-43-110(197)198)123(209)178-97-62-228-229-63-98-133(219)167-85(39-42-109(195)196)122(208)171-91(53-72(10)11)126(212)176-96(61-187)130(216)182-99(64-230-232-66-101(177-114(200)76(16)159-131(97)217)135(221)183-111(73(12)13)139(225)185-48-26-33-103(185)137(223)174-94(140(226)227)55-78-34-36-79(188)37-35-78)132(218)165-82(31-24-46-154-142(149)150)119(205)175-95(60-186)129(215)170-88(50-69(4)5)116(202)157-58-107(192)162-89(51-70(6)7)124(210)169-87(49-68(2)3)115(201)156-57-105(190)160-80(29-21-22-44-144)117(203)180-102(136(222)184-112)67-233-231-65-100(181-127(213)92(168-113(199)75(15)145)54-77-27-19-18-20-28-77)134(220)173-93(56-104(146)189)128(214)172-90(52-71(8)9)125(211)164-81(30-23-45-153-141(147)148)118(204)163-83(120(206)179-98)32-25-47-155-143(151)152/h18-20,27-28,34-37,68-76,80-103,111-112,186-188H,17,21-26,29-33,38-67,144-145H2,1-16H3,(H2,146,189)(H,156,201)(H,157,202)(H,158,224)(H,159,217)(H,160,190)(H,161,191)(H,162,192)(H,163,204)(H,164,211)(H,165,218)(H,166,207)(H,167,219)(H,168,199)(H,169,210)(H,170,215)(H,171,208)(H,172,214)(H,173,220)(H,174,223)(H,175,205)(H,176,212)(H,177,200)(H,178,209)(H,179,206)(H,180,203)(H,181,213)(H,182,216)(H,183,221)(H,184,222)(H,193,194)(H,195,196)(H,197,198)(H,226,227)(H4,147,148,153)(H4,149,150,154)(H4,151,152,155)/t74-,75-,76-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-/m0/s1

Standard InChI Key:  GDSDXQFPNQHLPJ-NRYZJANZSA-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: 3402.07

Molecular Weight (Monoisotopic): 3399.5477

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