ID: ALA4785313

Max Phase: Preclinical

Molecular Formula: C146H237N43O42S6

Molecular Weight: 3459.16

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](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(=O)O)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/C146H237N43O42S6/c1-16-77(14)115-141(228)162-62-109(195)164-87(40-43-111(197)198)124(211)166-83(31-21-23-47-148)122(209)181-100-65-232-233-66-101-135(222)170-88(41-44-112(199)200)125(212)175-94(56-75(10)11)129(216)180-99(64-191)133(220)186-102(67-234-236-69-104(184-126(213)89(171-136(100)223)42-45-113(201)202)138(225)187-114(76(12)13)142(229)189-51-27-35-106(189)140(227)178-97(143(230)231)58-80-36-38-81(192)39-37-80)134(221)169-85(33-25-49-158-145(153)154)121(208)179-98(63-190)132(219)174-91(53-72(4)5)118(205)161-61-110(196)165-92(54-73(6)7)127(214)173-90(52-71(2)3)117(204)160-60-108(194)163-82(30-20-22-46-147)119(206)183-105(139(226)188-115)70-237-235-68-103(185-130(217)95(172-116(203)78(15)149)57-79-28-18-17-19-29-79)137(224)177-96(59-107(150)193)131(218)176-93(55-74(8)9)128(215)168-84(32-24-48-157-144(151)152)120(207)167-86(123(210)182-101)34-26-50-159-146(155)156/h17-19,28-29,36-39,71-78,82-106,114-115,190-192H,16,20-27,30-35,40-70,147-149H2,1-15H3,(H2,150,193)(H,160,204)(H,161,205)(H,162,228)(H,163,194)(H,164,195)(H,165,196)(H,166,211)(H,167,207)(H,168,215)(H,169,221)(H,170,222)(H,171,223)(H,172,203)(H,173,214)(H,174,219)(H,175,212)(H,176,218)(H,177,224)(H,178,227)(H,179,208)(H,180,216)(H,181,209)(H,182,210)(H,183,206)(H,184,213)(H,185,217)(H,186,220)(H,187,225)(H,188,226)(H,197,198)(H,199,200)(H,201,202)(H,230,231)(H4,151,152,157)(H4,153,154,158)(H4,155,156,159)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-/m0/s1

Standard InChI Key:  WDVNVILFNRMATF-XMTLNCGUSA-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: 3459.16

Molecular Weight (Monoisotopic): 3456.6056

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