(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-3-((6S,12S,15S,18S,21S,24S,30S,33S)-1-amino-12-sec-butyl-6-((S)-2-((S)-1-((S)-1-carboxy-2-phenylethylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-21,24-bis(4-hydroxybenzyl)-18-((R)-1-hydroxyethyl)-1-imino-15-isopropyl-30,35-dimethyl-8,11,14,17,20,23,26,29,32-nonaoxo-2,7,10,13,16,19,22,25,28,31-decaazahexatriacontan-33-ylcarbamoyl)-45-((S)-1-((S)-2-((S)-6-amino-2-((S)-1-((S)-1-(2-(2-((S)-2-amino-3-methylbutanamido)acetamido)acetyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)hexanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-18-(2-amino-2-oxoethyl)-36-(4-aminobutyl)-39-benzyl-24-(2-carboxyethyl)-12-(4-hydroxybenzyl)-6,33,42-tris(hydroxymethyl)-9,21-diisobutyl-15,27-dimethyl-30-(2-(methylthio)ethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazaoctatetracontane-1,48-dioic acid

ID: ALA5187283

Chembl Id: CHEMBL5187283

PubChem CID: 168281079

Max Phase: Preclinical

Molecular Formula: C182H280N48O51S

Molecular Weight: 3988.59

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C182H280N48O51S/c1-18-98(12)146(173(274)199-88-138(240)203-117(43-30-69-194-181(189)190)176(277)228-72-32-45-132(228)169(270)209-113(42-29-68-193-180(187)188)153(254)220-128(179(280)281)83-104-38-23-20-24-39-104)225-174(275)145(97(10)11)224-175(276)147(102(16)234)226-165(266)125(82-107-53-59-110(237)60-54-107)216-161(262)122(80-105-49-55-108(235)56-50-105)204-139(241)87-197-148(249)99(13)200-157(258)119(76-93(2)3)214-164(265)127(85-143(247)248)219-168(269)131(92-233)223-160(261)121(78-95(6)7)215-163(264)123(81-106-51-57-109(236)58-52-106)212-150(251)101(15)202-158(259)126(84-136(185)238)218-159(260)120(77-94(4)5)213-155(256)114(61-63-141(243)244)205-149(250)100(14)201-151(252)116(65-75-282-17)207-166(267)129(90-231)221-154(255)111(40-25-27-66-183)206-162(263)124(79-103-36-21-19-22-37-103)217-167(268)130(91-232)222-156(257)115(62-64-142(245)246)210-170(271)133-46-33-73-229(133)177(278)118(44-31-70-195-182(191)192)211-152(253)112(41-26-28-67-184)208-171(272)134-47-34-74-230(134)178(279)135-48-35-71-227(135)140(242)89-196-137(239)86-198-172(273)144(186)96(8)9/h19-24,36-39,49-60,93-102,111-135,144-147,231-237H,18,25-35,40-48,61-92,183-184,186H2,1-17H3,(H2,185,238)(H,196,239)(H,197,249)(H,198,273)(H,199,274)(H,200,258)(H,201,252)(H,202,259)(H,203,240)(H,204,241)(H,205,250)(H,206,263)(H,207,267)(H,208,272)(H,209,270)(H,210,271)(H,211,253)(H,212,251)(H,213,256)(H,214,265)(H,215,264)(H,216,262)(H,217,268)(H,218,260)(H,219,269)(H,220,254)(H,221,255)(H,222,257)(H,223,261)(H,224,276)(H,225,275)(H,226,266)(H,243,244)(H,245,246)(H,247,248)(H,280,281)(H4,187,188,193)(H4,189,190,194)(H4,191,192,195)/t98-,99-,100-,101-,102+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,144-,145-,146-,147-/m0/s1

Standard InChI Key:  ASNPMKUZYKCRQR-YESIWOAJSA-N

Alternative Forms

1. Parent:

   

   ALA5187283

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3988.59

Molecular Weight (Monoisotopic): 3986.0513

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. Chen Q, Liang Z, Yue Q, Wang X, Siu SWI, Pui-Man Hoi M, Lee SM..  (2022)  A Neuropeptide Y/F-like Polypeptide Derived from the Transcriptome of Turbinaria peltata Suppresses LPS-Induced Astrocytic Inflammation.,  85  (6.0): [PMID:35694811] [10.1021/acs.jnatprod.2c00158]

Source

Source(1):

• Scientific Literature