ID: ALA4760396

Max Phase: Preclinical

Molecular Formula: C139H240N46O39S6

Molecular Weight: 3372.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)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](CC(=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)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)C(C)C)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=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/C139H240N46O39S6/c1-18-73(16)109-135(222)157-56-104(192)161-91(52-106(195)196)126(213)164-78(31-21-25-41-142)118(205)177-95-60-226-225-59-94-130(217)166-82(35-37-100(145)188)120(207)172-89(49-70(10)11)124(211)176-93(58-187)128(215)181-96(61-227-229-63-98(180-121(208)83(167-131(95)218)36-38-105(193)194)133(220)184-108(72(14)15)136(223)168-79(32-22-26-42-143)116(203)169-84(110(147)197)50-75-53-152-65-158-75)129(216)165-80(33-27-43-153-138(148)149)117(204)175-92(57-186)127(214)171-86(46-67(4)5)113(200)156-55-103(191)160-87(47-68(6)7)122(209)170-85(45-66(2)3)112(199)155-54-102(190)159-76(29-19-23-39-140)114(201)179-99(134(221)185-109)64-230-228-62-97(182-137(224)107(71(12)13)183-111(198)74(17)144)132(219)174-90(51-101(146)189)125(212)173-88(48-69(8)9)123(210)163-77(30-20-24-40-141)115(202)162-81(119(206)178-94)34-28-44-154-139(150)151/h53,65-74,76-99,107-109,186-187H,18-52,54-64,140-144H2,1-17H3,(H2,145,188)(H2,146,189)(H2,147,197)(H,152,158)(H,155,199)(H,156,200)(H,157,222)(H,159,190)(H,160,191)(H,161,192)(H,162,202)(H,163,210)(H,164,213)(H,165,216)(H,166,217)(H,167,218)(H,168,223)(H,169,203)(H,170,209)(H,171,214)(H,172,207)(H,173,212)(H,174,219)(H,175,204)(H,176,211)(H,177,205)(H,178,206)(H,179,201)(H,180,208)(H,181,215)(H,182,224)(H,183,198)(H,184,220)(H,185,221)(H,193,194)(H,195,196)(H4,148,149,153)(H4,150,151,154)/t73-,74-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,107-,108-,109-/m0/s1

Standard InChI Key:  CMTNWRKCQDJSGZ-OVCNTENVSA-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: 3372.13

Molecular Weight (Monoisotopic): 3369.6535

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