ID: ALA1893324

Max Phase: Preclinical

Molecular Formula: C147H238N44O42S

Molecular Weight: 3325.85

Molecule Type: Protein

Associated Items:

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C147H238N44O42S/c1-18-75(12)115(143(231)182-97(56-72(6)7)131(219)174-94(118(156)206)61-108(153)199)189-140(228)106(68-193)186-135(223)102(63-110(155)201)179-132(220)96(55-71(4)5)176-133(221)98(58-81-37-41-84(196)42-38-81)177-126(214)88(33-23-26-49-149)168-124(212)89(34-24-27-50-150)172-141(229)113(73(8)9)187-119(207)76(13)165-122(210)93(47-53-234-17)171-128(216)92(45-46-107(152)198)170-123(211)87(32-22-25-48-148)167-125(213)90(35-28-51-162-146(157)158)169-130(218)95(54-70(2)3)175-127(215)91(36-29-52-163-147(159)160)173-144(232)116(78(15)194)190-137(225)99(59-82-39-43-85(197)44-40-82)178-134(222)101(62-109(154)200)180-136(224)104(65-112(204)205)184-145(233)117(79(16)195)191-138(226)100(57-80-30-20-19-21-31-80)183-142(230)114(74(10)11)188-120(208)77(14)166-129(217)103(64-111(202)203)181-139(227)105(67-192)185-121(209)86(151)60-83-66-161-69-164-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,192-197H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,201)(H2,156,206)(H,161,164)(H,165,210)(H,166,217)(H,167,213)(H,168,212)(H,169,218)(H,170,211)(H,171,216)(H,172,229)(H,173,232)(H,174,219)(H,175,215)(H,176,221)(H,177,214)(H,178,222)(H,179,220)(H,180,224)(H,181,227)(H,182,231)(H,183,230)(H,184,233)(H,185,209)(H,186,223)(H,187,207)(H,188,208)(H,189,228)(H,190,225)(H,191,226)(H,202,203)(H,204,205)(H4,157,158,162)(H4,159,160,163)/t75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-/m0/s1

Standard InChI Key:  HEOYHMUESMJFDC-RIWXPGAOSA-N

Associated Targets(Human)

POLK Tbio DNA polymerase kappa (8653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADCYAP1R1 Tchem Pituitary adenylate cyclase-activating polypeptide type I receptor (345 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VIPR2 Tchem Vasoactive intestinal polypeptide receptor 2 (744 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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

Properties

Molecular Weight: 3325.85Molecular Weight (Monoisotopic): 3323.7561AlogP: #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. PubChem BioAssay data set, 
2. Veinberg G, Vorona M, Zvejniece L, Vilskersts R, Vavers E, Liepinsh E, Kazoka H, Belyakov S, Mishnev A, Kuznecovs J, Vikainis S, Orlova N, Lebedev A, Ponomaryov Y, Dambrova M..  (2013)  Synthesis and biological evaluation of 2-(5-methyl-4-phenyl-2-oxopyrrolidin-1-yl)-acetamide stereoisomers as novel positive allosteric modulators of sigma-1 receptor.,  21  (10): [PMID:23582449] [10.1016/j.bmc.2013.03.016]
3. Cappelli A, Manini M, Valenti S, Castriconi F, Giuliani G, Anzini M, Brogi S, Butini S, Gemma S, Campiani G, Giorgi G, Mennuni L, Lanza M, Giordani A, Caselli G, Letari O, Makovec F..  (2013)  Synthesis and structure-activity relationship studies in serotonin 5-HT(1A) receptor agonists based on fused pyrrolidone scaffolds.,  63  [PMID:23466604] [10.1016/j.ejmech.2013.01.044]
4. Bodansky M, Natarajan S, Gardner JD, Makhlouf GM, Said SI..  (1978)  Synthesis and some pharmacological properties of the 23-peptide 15-lysine-secretin-(5--27). Special role of the residue in position 15 in biological activity of the vasoactive intestinal polypeptide.,  21  (11): [PMID:214557] [10.1021/jm00209a018]
5. Waszkielewicz AM, Gunia-Krzyżak A, Powroźnik B, Słoczyńska K, Pękala E, Walczak M, Bednarski M, Żesławska E, Nitek W, Marona H..  (2016)  Design, physico-chemical properties and biological evaluation of some new N-[(phenoxy)alkyl]- and N-{2-[2-(phenoxy)ethoxy]ethyl}aminoalkanols as anticonvulsant agents.,  24  (8): [PMID:26988801] [10.1016/j.bmc.2016.03.006]
6. Hu E, Hong FT, Aral J, Long J, Piper DE, Poppe L, Andrews KL, Hager T, Davis C, Li H, Wong P, Gavva N, Shi L, Zhu DXD, Lehto SG, Xu C, Miranda LP..  (2021)  Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.,  64  (6.0): [PMID:33715378] [10.1021/acs.jmedchem.0c01396]