(3S,6S,9S,12S,15S)-15-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-21-((1H-imidazol-5-yl)methyl)-9,24,33-tris(3-amino-3-oxopropyl)-1-((4R,7S,13S,16S,19R)-19-(2-(2-aminoacetamido)acetamido)-13-benzyl-16-(3-guanidinopropyl)-7-((R)-1-hydroxyethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl)-12-(4-aminobutyl)-36-benzyl-27-sec-butyl-30-(4-hydroxybenzyl)-3,39-bis((R)-1-hydroxyethyl)-15-isobutyl-6-isopropyl-18-methyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaazatetracontanamido)-3-((S)-4-amino-1-((S)-1-((S)-1-((S)-2-((S)-1-carboxy-4-guanidinobutylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-1,4-dioxobutan-2-ylcarbamoyl)-6,12-bis(4-aminobutyl)-9-(carboxymethyl)-5,8,11,14-tetraoxo-4,7,10,13-tetraazaheptadecane-1,17-dioic acid

ID: ALA4438778

Chembl Id: CHEMBL4438778

PubChem CID: 155513266

Max Phase: Preclinical

Molecular Formula: C151H236N46O46S2

Molecular Weight: 3495.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C151H236N46O46S2/c1-14-75(8)118(194-130(223)92(46-49-108(158)204)178-133(226)98(60-84-66-164-71-169-84)181-122(215)76(9)170-131(224)94(56-72(2)3)182-124(217)86(34-21-24-50-152)173-128(221)91(45-48-107(157)203)179-143(236)117(74(6)7)193-147(240)121(80(13)200)196-140(233)104-70-245-244-69-103(172-111(207)67-167-110(206)65-155)139(232)176-89(37-27-53-165-150(160)161)127(220)183-95(57-81-30-17-15-18-31-81)123(216)168-68-112(208)191-119(78(11)198)145(238)190-104)144(237)188-96(59-83-40-42-85(201)43-41-83)132(225)177-90(44-47-106(156)202)129(222)184-97(58-82-32-19-16-20-33-82)137(230)195-120(79(12)199)146(239)189-102(64-115(213)214)135(228)175-88(36-23-26-52-154)125(218)186-100(62-113(209)210)134(227)174-87(35-22-25-51-153)126(219)187-101(63-114(211)212)136(229)185-99(61-109(159)205)138(231)192-116(73(4)5)142(235)171-77(10)148(241)197-55-29-39-105(197)141(234)180-93(149(242)243)38-28-54-166-151(162)163/h15-20,30-33,40-43,66,71-80,86-105,116-121,198-201H,14,21-29,34-39,44-65,67-70,152-155H2,1-13H3,(H2,156,202)(H2,157,203)(H2,158,204)(H2,159,205)(H,164,169)(H,167,206)(H,168,216)(H,170,224)(H,171,235)(H,172,207)(H,173,221)(H,174,227)(H,175,228)(H,176,232)(H,177,225)(H,178,226)(H,179,236)(H,180,234)(H,181,215)(H,182,217)(H,183,220)(H,184,222)(H,185,229)(H,186,218)(H,187,219)(H,188,237)(H,189,239)(H,190,238)(H,191,208)(H,192,231)(H,193,240)(H,194,223)(H,195,230)(H,196,233)(H,209,210)(H,211,212)(H,213,214)(H,242,243)(H4,160,161,165)(H4,162,163,166)/t75-,76-,77-,78+,79+,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,116-,117-,118-,119-,120-,121-/m0/s1

Standard InChI Key:  PEYFXBFZLAWQJE-MXEKUELLSA-N

Alternative Forms

1. Parent:

   

   ALA4438778

   ---

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

Calculated Properties

Molecular Weight: 3495.96

Molecular Weight (Monoisotopic): 3493.6983

AlogP: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Schönauer R, Els-Heindl S, Fischer JP, Köbberling J, Riedl B, Beck-Sickinger AG..  (2016)  Adrenomedullin 2.0: Adjusting Key Levers for Metabolic Stability.,  59  (12): [PMID:27166982] [10.1021/acs.jmedchem.6b00126]

Source

Source(1):

• Scientific Literature