ID: ALA4757500

Max Phase: Preclinical

Molecular Formula: C145H232N42O44S6

Molecular Weight: 3460.10

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](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/C145H232N42O44S6/c1-16-75(14)114-140(228)160-60-107(193)162-84(37-41-109(195)196)122(210)167-86(39-43-111(199)200)124(212)180-99-64-233-232-63-98-134(222)168-85(38-42-110(197)198)123(211)173-92(54-73(10)11)128(216)178-97(62-189)132(220)184-100(65-234-236-67-102(182-125(213)87(169-135(99)223)40-44-112(201)202)137(225)185-113(74(12)13)141(229)187-49-25-32-104(187)139(227)176-95(142(230)231)56-78-33-35-79(190)36-34-78)133(221)166-82(30-23-47-156-144(151)152)120(208)177-96(61-188)131(219)172-89(51-70(4)5)117(205)159-59-108(194)163-90(52-71(6)7)126(214)171-88(50-69(2)3)116(204)158-58-106(192)161-80(28-20-21-45-146)118(206)181-103(138(226)186-114)68-237-235-66-101(183-129(217)93(170-115(203)76(15)147)55-77-26-18-17-19-27-77)136(224)175-94(57-105(148)191)130(218)174-91(53-72(8)9)127(215)165-81(29-22-46-155-143(149)150)119(207)164-83(121(209)179-98)31-24-48-157-145(153)154/h17-19,26-27,33-36,69-76,80-104,113-114,188-190H,16,20-25,28-32,37-68,146-147H2,1-15H3,(H2,148,191)(H,158,204)(H,159,205)(H,160,228)(H,161,192)(H,162,193)(H,163,194)(H,164,207)(H,165,215)(H,166,221)(H,167,210)(H,168,222)(H,169,223)(H,170,203)(H,171,214)(H,172,219)(H,173,211)(H,174,218)(H,175,224)(H,176,227)(H,177,208)(H,178,216)(H,179,209)(H,180,212)(H,181,206)(H,182,213)(H,183,217)(H,184,220)(H,185,225)(H,186,226)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,230,231)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t75-,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-,104-,113-,114-/m0/s1

Standard InChI Key:  AYTSIZOFXRUMGW-WCUBCSFRSA-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: 3460.10

Molecular Weight (Monoisotopic): 3457.5532

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