ID: ALA4753096

Max Phase: Preclinical

Molecular Formula: C144H235N43O40S6

Molecular Weight: 3401.13

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](C)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](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/C144H235N43O40S6/c1-17-76(14)113-139(224)160-61-108(193)163-87(41-43-110(195)196)118(203)161-78(16)115(200)179-99-64-228-229-65-100-134(219)169-88(42-44-111(197)198)124(209)173-93(55-74(10)11)127(212)178-98(63-189)131(216)184-101(66-230-232-68-103(182-122(207)83(167-132(99)217)32-22-24-46-146)136(221)185-112(75(12)13)140(225)187-50-28-36-105(187)138(223)176-96(141(226)227)57-80-37-39-81(190)40-38-80)133(218)168-85(34-26-48-156-143(151)152)121(206)177-97(62-188)130(215)172-90(52-71(4)5)117(202)159-60-109(194)164-91(53-72(6)7)125(210)171-89(51-70(2)3)116(201)158-59-107(192)162-82(31-21-23-45-145)119(204)181-104(137(222)186-113)69-233-231-67-102(183-128(213)94(170-114(199)77(15)147)56-79-29-19-18-20-30-79)135(220)175-95(58-106(148)191)129(214)174-92(54-73(8)9)126(211)166-84(33-25-47-155-142(149)150)120(205)165-86(123(208)180-100)35-27-49-157-144(153)154/h18-20,29-30,37-40,70-78,82-105,112-113,188-190H,17,21-28,31-36,41-69,145-147H2,1-16H3,(H2,148,191)(H,158,201)(H,159,202)(H,160,224)(H,161,203)(H,162,192)(H,163,193)(H,164,194)(H,165,205)(H,166,211)(H,167,217)(H,168,218)(H,169,219)(H,170,199)(H,171,210)(H,172,215)(H,173,209)(H,174,214)(H,175,220)(H,176,223)(H,177,206)(H,178,212)(H,179,200)(H,180,208)(H,181,204)(H,182,207)(H,183,213)(H,184,216)(H,185,221)(H,186,222)(H,195,196)(H,197,198)(H,226,227)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t76-,77-,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-,112-,113-/m0/s1

Standard InChI Key:  DDIODGCXFPVHLY-KTEAAMLKSA-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: 3401.13

Molecular Weight (Monoisotopic): 3398.6001

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