ID: ALA4749602

Max Phase: Preclinical

Molecular Formula: C140H233N43O41S6

Molecular Weight: 3367.07

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](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)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/C140H233N43O41S6/c1-17-73(14)109-135(221)156-58-103(188)159-82(37-40-105(190)191)118(204)165-84(39-42-107(194)195)120(206)176-94-61-225-226-62-95-130(216)166-83(38-41-106(192)193)119(205)170-89(53-71(10)11)123(209)174-93(60-185)127(213)180-96(63-227-229-65-98(178-116(202)78(163-128(94)214)32-22-24-44-142)132(218)181-108(72(12)13)136(222)183-48-28-36-100(183)134(220)157-75(16)137(223)224)129(215)164-80(34-26-46-152-139(147)148)115(201)173-92(59-184)126(212)169-86(50-68(4)5)112(198)155-57-104(189)160-87(51-69(6)7)121(207)168-85(49-67(2)3)111(197)154-56-102(187)158-77(31-21-23-43-141)113(199)177-99(133(219)182-109)66-230-228-64-97(179-124(210)90(167-110(196)74(15)143)54-76-29-19-18-20-30-76)131(217)172-91(55-101(144)186)125(211)171-88(52-70(8)9)122(208)162-79(33-25-45-151-138(145)146)114(200)161-81(117(203)175-95)35-27-47-153-140(149)150/h18-20,29-30,67-75,77-100,108-109,184-185H,17,21-28,31-66,141-143H2,1-16H3,(H2,144,186)(H,154,197)(H,155,198)(H,156,221)(H,157,220)(H,158,187)(H,159,188)(H,160,189)(H,161,200)(H,162,208)(H,163,214)(H,164,215)(H,165,204)(H,166,216)(H,167,196)(H,168,207)(H,169,212)(H,170,205)(H,171,211)(H,172,217)(H,173,201)(H,174,209)(H,175,203)(H,176,206)(H,177,199)(H,178,202)(H,179,210)(H,180,213)(H,181,218)(H,182,219)(H,190,191)(H,192,193)(H,194,195)(H,223,224)(H4,145,146,151)(H4,147,148,152)(H4,149,150,153)/t73-,74-,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,108-,109-/m0/s1

Standard InChI Key:  PUEDRXNTNLXXKO-YAYSHXSOSA-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: 3367.07

Molecular Weight (Monoisotopic): 3364.5793

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