Galanin

ID: ALA506553

Chembl Id: CHEMBL506553

PubChem CID: 44584852

Max Phase: Preclinical

Molecular Formula: C139H210N42O43

Molecular Weight: 3157.46

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C139H210N42O43/c1-65(2)38-84(165-121(206)86(40-67(5)6)166-123(208)88(43-75-31-33-79(188)34-32-75)161-106(193)55-151-114(199)70(11)157-131(216)97(59-182)175-127(212)95(49-104(144)191)170-122(207)87(41-68(7)8)173-136(221)112(72(13)186)180-130(215)90(159-105(192)51-141)44-76-52-150-81-27-19-18-26-80(76)81)116(201)154-58-109(196)181-37-23-30-101(181)134(219)172-91(45-77-53-147-63-155-77)120(205)158-71(12)115(200)178-111(69(9)10)135(220)153-57-108(195)162-94(48-103(143)190)126(211)168-92(46-78-54-148-64-156-78)125(210)164-83(29-22-36-149-139(145)146)119(204)174-98(60-183)132(217)167-89(42-74-24-16-15-17-25-74)124(209)176-99(61-184)133(218)171-96(50-110(197)198)128(213)163-82(28-20-21-35-140)118(203)169-93(47-102(142)189)117(202)152-56-107(194)160-85(39-66(3)4)129(214)179-113(73(14)187)137(222)177-100(62-185)138(223)224/h15-19,24-27,31-34,52-54,63-73,82-101,111-113,150,182-188H,20-23,28-30,35-51,55-62,140-141H2,1-14H3,(H2,142,189)(H2,143,190)(H2,144,191)(H,147,155)(H,148,156)(H,151,199)(H,152,202)(H,153,220)(H,154,201)(H,157,216)(H,158,205)(H,159,192)(H,160,194)(H,161,193)(H,162,195)(H,163,213)(H,164,210)(H,165,206)(H,166,208)(H,167,217)(H,168,211)(H,169,203)(H,170,207)(H,171,218)(H,172,219)(H,173,221)(H,174,204)(H,175,212)(H,176,209)(H,177,222)(H,178,200)(H,179,214)(H,180,215)(H,197,198)(H,223,224)(H4,145,146,149)/t70-,71-,72+,73+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,111-,112-,113-/m0/s1

Standard InChI Key:  CBSXZYWGVAQSHI-RUKUCZSXSA-N

Alternative Forms

1. Parent:

   

   ALA506553

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3157.46

Molecular Weight (Monoisotopic): 3155.5537

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. Gunia-Krzyżak A, Żelaszczyk D, Rapacz A, Żesławska E, Waszkielewicz AM, Pańczyk K, Słoczyńska K, Pękala E, Nitek W, Filipek B, Marona H..  (2017)  Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl, 4-CH3 or 2-CH3.,  25  (2): [PMID:27876250] [10.1016/j.bmc.2016.11.014]

Source

Source(1):

• Scientific Literature