(2S,5S,8S,11S,14S,17S,20S)-2-((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,42R)-29-((1H-indol-3-yl)methyl)-38-(2-amino-2-oxoethyl)-14,26-bis(3-amino-3-oxopropyl)-20-benzyl-41-carboxy-17-(carboxymethyl)-5,8-bis(3-guanidinopropyl)-42-hydroxy-32-isobutyl-23-isopropyl-2,11-dimethyl-35-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaazatritetracontan-2-ylcarbamoyl)-20-((2S,5S,8S,11S,17S,20S,23S)-23-amino-17-(3-amino-3-oxopropyl)-5,11-bis((R)-1-hydroxyethyl)-2,20-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-4,7,10,13,16,19,22-heptaoxo-8-(pyridin-3-ylmethyl)-3,6,9,12,15,18,21-heptaazatetracosanamido)-11-(4-aminobutyl)-14-(hydroxymethyl)-5-isobutyl-4,7,10,13,16,19-hexaoxo-8,17-bis(pyridin-3-ylmethyl)-3,6,9,12,15,18-hexaazahenicosane-1,21-dicarboxylic acid

ID: ALA4444485

PubChem CID: 155517094

Max Phase: Preclinical

Molecular Formula: C151H224N46O46S

Molecular Weight: 3451.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI:  InChI=1S/C151H224N46O46S/c1-72(2)50-95(130(224)176-94(42-49-244-13)129(223)184-102(58-112(157)207)139(233)196-120(78(10)203)147(241)242)179-134(228)101(56-83-65-168-87-32-18-17-31-85(83)87)183-128(222)93(38-41-111(156)206)177-144(238)117(74(5)6)194-137(231)97(52-79-26-15-14-16-27-79)181-135(229)103(59-114(209)210)185-127(221)92(37-40-110(155)205)172-121(215)75(7)171-124(218)89(34-24-47-166-149(158)159)173-126(220)90(35-25-48-167-150(160)161)192-148(243)151(11,12)197-143(237)105(61-116(213)214)187-131(225)96(51-73(3)4)178-132(226)98(53-80-28-21-44-162-62-80)180-125(219)88(33-19-20-43-152)174-141(235)107(69-199)190-133(227)99(54-81-29-22-45-163-63-81)182-136(230)104(60-115(211)212)186-142(236)108(70-200)191-146(240)119(77(9)202)195-138(232)100(55-82-30-23-46-164-64-82)188-145(239)118(76(8)201)193-113(208)67-169-123(217)91(36-39-109(154)204)175-140(234)106(68-198)189-122(216)86(153)57-84-66-165-71-170-84/h14-18,21-23,26-32,44-46,62-66,71-78,86,88-108,117-120,168,198-203H,19-20,24-25,33-43,47-61,67-70,152-153H2,1-13H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,207)(H,165,170)(H,169,217)(H,171,218)(H,172,215)(H,173,220)(H,174,235)(H,175,234)(H,176,224)(H,177,238)(H,178,226)(H,179,228)(H,180,219)(H,181,229)(H,182,230)(H,183,222)(H,184,223)(H,185,221)(H,186,236)(H,187,225)(H,188,239)(H,189,216)(H,190,227)(H,191,240)(H,192,243)(H,193,208)(H,194,231)(H,195,232)(H,196,233)(H,197,237)(H,209,210)(H,211,212)(H,213,214)(H,241,242)(H4,158,159,166)(H4,160,161,167)/t75-,76+,77+,78+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-/m0/s1

Standard InChI Key:  YXVLUFSQEXLDSJ-LUSBJLAISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4444485

   ---

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: 3451.80

Molecular Weight (Monoisotopic): 3449.6324

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. Mroz PA, Perez-Tilve D, Liu F, Gelfanov V, DiMarchi RD, Mayer JP..  (2016)  Pyridyl-alanine as a Hydrophilic, Aromatic Element in Peptide Structural Optimization.,  59  (17): [PMID:27509198] [10.1021/acs.jmedchem.6b00840]

Source

Source(1):

• Scientific Literature