(S)-4-((2S,3S)-1-((3S,6R,11R,14S,17S,20S,23S,26S,31aS)-3-((1H-imidazol-5-yl)methyl)-6-((S)-1-((S)-1-((S)-1-amino-3-methyl-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)-14-(4-aminobutyl)-20-sec-butyl-23-(3-guanidinopropyl)-17-(4-hydroxybenzyl)-26-isobutyl-1,4,12,15,18,21,24,27-octaoxooctacosahydro-1H-pyrrolo[2,1-j][1,2,5,8,11,14,17,20,23,26]dithiaoctaazacyclononacosin-11-ylamino)-3-methyl-1-oxopentan-2-ylamino)-3-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-4-oxobutanoic acid

ID: ALA1689447

Chembl Id: CHEMBL1689447

Max Phase: Preclinical

Molecular Formula: C85H133N25O20S2

Molecular Weight: 1889.29

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI:  InChI=1S/C85H133N25O20S2/c1-11-45(7)67-81(128)100-56(20-16-32-94-85(90)91)73(120)104-61(34-43(3)4)83(130)110-33-17-21-64(110)80(127)103-59(37-51-39-92-42-95-51)75(122)105-62(78(125)99-55(19-15-31-93-84(88)89)71(118)96-47(9)70(117)107-66(44(5)6)69(87)116)40-131-132-41-63(79(126)98-54(18-13-14-30-86)72(119)101-58(76(123)108-67)36-50-24-28-53(113)29-25-50)106-82(129)68(46(8)12-2)109-77(124)60(38-65(114)115)102-74(121)57(97-48(10)111)35-49-22-26-52(112)27-23-49/h22-29,39,42-47,54-64,66-68,112-113H,11-21,30-38,40-41,86H2,1-10H3,(H2,87,116)(H,92,95)(H,96,118)(H,97,111)(H,98,126)(H,99,125)(H,100,128)(H,101,119)(H,102,121)(H,103,127)(H,104,120)(H,105,122)(H,106,129)(H,107,117)(H,108,123)(H,109,124)(H,114,115)(H4,88,89,93)(H4,90,91,94)/t45-,46-,47-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,66-,67-,68-/m0/s1

Standard InChI Key:  VJPJZBFPGJLXKP-ZQEDMCCBSA-N

Alternative Forms

1. Parent:

   

   ALA1689447

   ---

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: 1889.29

Molecular Weight (Monoisotopic): 1887.9600

AlogP: ┄

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HBA: ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Bower KE, Lam SN, Oates BD, Del Rosario JR, Corner E, Osothprarop TF, Kinhikar AG, Hoye JA, Preston RR, Murphy RE, Campbell LA, Huang H, Jimenez J, Cao X, Chen G, Ainekulu ZW, Datt AB, Levin NJ, Doppalapudi VR, Pirie-Shepherd SR, Bradshaw C, Woodnutt G, Lappe RW..  (2011)  Evolution of potent and stable placental-growth-factor-1-targeting CovX-bodies from phage display peptide discovery.,  54  (5): [PMID:21280651] [10.1021/jm101226k]

Source

Source(1):

• Scientific Literature