(S)-4-((S)-1-((3S,6R,11R,14S,17S,20S,23S,26S,31aS)-3-((1H-imidazol-5-yl)methyl)-17-((1H-indol-3-yl)methyl)-6-((S)-6-amino-1-((S)-1-((S)-1-amino-4-(methylthio)-1-oxobutan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-1-oxohexan-2-ylcarbamoyl)-14-(4-aminobutyl)-23-((R)-1-hydroxyethyl)-26-isobutyl-20-isopropyl-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-oxobutan-2-ylamino)-3-((S)-2-acetamido-3-phenylpropanamido)-4-oxobutanoic acid

ID: ALA1689456

Chembl Id: CHEMBL1689456

PubChem CID: 53322777

Max Phase: Preclinical

Molecular Formula: C85H129N21O19S3

Molecular Weight: 1845.30

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C85H129N21O19S3/c1-44(2)34-62-85(125)106-32-21-28-65(106)80(120)98-60(37-52-40-89-43-91-52)75(115)100-63(78(118)95-57(27-18-20-31-87)73(113)102-67(45(3)4)81(121)93-55(71(88)111)29-33-126-11)41-127-128-42-64(101-82(122)68(46(5)6)103-77(117)61(38-66(109)110)97-74(114)58(92-49(10)108)35-50-22-13-12-14-23-50)79(119)94-56(26-17-19-30-86)72(112)96-59(36-51-39-90-54-25-16-15-24-53(51)54)76(116)104-69(47(7)8)83(123)105-70(48(9)107)84(124)99-62/h12-16,22-25,39-40,43-48,55-65,67-70,90,107H,17-21,26-38,41-42,86-87H2,1-11H3,(H2,88,111)(H,89,91)(H,92,108)(H,93,121)(H,94,119)(H,95,118)(H,96,112)(H,97,114)(H,98,120)(H,99,124)(H,100,115)(H,101,122)(H,102,113)(H,103,117)(H,104,116)(H,105,123)(H,109,110)/t48-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+/m1/s1

Standard InChI Key:  NUAVLYAMYMIYMQ-XLUOEVAHSA-N

Alternative Forms

1. Parent:

   

   ALA1689456

   (3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-15-(4-aminobu

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: 1845.30

Molecular Weight (Monoisotopic): 1843.8936

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. 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