(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-10-(carboxymethyl)-19,22-bis(3-guanidinopropyl)-13-[(1R)-1-hydroxyethyl]-7-methyl-16-[(1S)-1-methylpropyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-methyl-butanoic acid

ID: ALA4446775

Chembl Id: CHEMBL4446775

PubChem CID: 155518747

Max Phase: Preclinical

Molecular Formula: C139H229N55O41S2

Molecular Weight: 3390.84

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C139H229N55O41S2/c1-10-65(4)102-127(231)193-103(70(9)199)128(232)185-89(56-98(204)205)118(222)170-67(6)106(210)189-95(124(228)191-101(64(2)3)130(234)235)63-237-236-62-94(123(227)180-83(27-17-49-165-137(153)154)112(216)178-85(116(220)192-102)29-19-51-167-139(157)158)190-120(224)87(54-72-33-39-75(201)40-34-72)182-113(217)84(28-18-50-166-138(155)156)177-110(214)81(25-15-47-163-135(149)150)175-109(213)80(24-14-46-162-134(147)148)176-111(215)82(26-16-48-164-136(151)152)179-121(225)90(57-99(206)207)183-119(223)88(55-73-35-41-76(202)42-36-73)184-125(229)96-30-20-52-194(96)129(233)93(61-197)188-115(219)79(23-13-45-161-133(145)146)174-104(208)66(5)169-117(221)86(53-71-31-37-74(200)38-32-71)181-108(212)77(21-11-43-159-131(141)142)172-97(203)58-168-107(211)91(59-195)186-122(226)92(60-196)187-114(218)78(22-12-44-160-132(143)144)173-105(209)68(7)171-126(230)100(140)69(8)198/h31-42,64-70,77-96,100-103,195-202H,10-30,43-63,140H2,1-9H3,(H,168,211)(H,169,221)(H,170,222)(H,171,230)(H,172,203)(H,173,209)(H,174,208)(H,175,213)(H,176,215)(H,177,214)(H,178,216)(H,179,225)(H,180,227)(H,181,212)(H,182,217)(H,183,223)(H,184,229)(H,185,232)(H,186,226)(H,187,218)(H,188,219)(H,189,210)(H,190,224)(H,191,228)(H,192,220)(H,193,231)(H,204,205)(H,206,207)(H,234,235)(H4,141,142,159)(H4,143,144,160)(H4,145,146,161)(H4,147,148,162)(H4,149,150,163)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)/t65-,66-,67-,68-,69+,70+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-,102-,103-/m0/s1

Standard InChI Key:  SUFOPPWKGFOQKP-JHKJEGEHSA-N

Alternative Forms

  1. Parent:

    ALA4446775

    ---

Associated Targets(non-human)

Chrna9 Nicotinic acetylcholine receptor alpha9/alpha10 (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna7 Neuronal acetylcholine receptor protein alpha-7 subunit (3047 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna3 Neuronal acetylcholine receptor; alpha3/beta2 (421 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna2 Neuronal acetylcholine receptor; alpha2/beta2 (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna2 Neuronal acetylcholine receptor; alpha2/beta4 (223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrna4 Neuronal acetylcholine receptor; alpha4/beta4 (595 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 3390.84Molecular Weight (Monoisotopic): 3388.6966AlogP: #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. Xu P, Kaas Q, Wu Y, Zhu X, Li X, Harvey PJ, Zhangsun D, Craik DJ, Luo S..  (2020)  Structure and Activity Studies of Disulfide-Deficient Analogues of αO-Conotoxin GeXIVA.,  63  (4): [PMID:31986036] [10.1021/acs.jmedchem.9b01409]

Source