(S)-4-((S)-1-((3S,6R,11R,14S,17S,20S,23S,26S,31aS)-3-((1H-imidazol-5-yl)methyl)-14-(2-amino-2-oxoethyl)-6-((5S,8S,11S)-5-carbamoyl-8-isopropyl-7,10,17-trioxo-2-thia-6,9,16-triazaoctadecan-11-ylcarbamoyl)-23-((R)-1-hydroxyethyl)-26-isobutyl-20-isopropyl-1,4,12,15,18,21,24,27-octaoxo-17-(4-(2-(2-oxo-2-(4-(3-oxo-3-(2-oxoazetidin-1-yl)propyl)phenylamino)ethoxy)acetamido)butyl)octacosahydro-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: ALA1689472

Chembl Id: CHEMBL1689472

PubChem CID: 53318831

Max Phase: Preclinical

Molecular Formula: C96H143N23O26S3

Molecular Weight: 2131.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)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](CC(N)=O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)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/C96H143N23O26S3/c1-50(2)39-68-96(144)118-36-20-25-71(118)91(139)110-65(41-60-44-99-49-102-60)86(134)112-69(89(137)107-63(23-16-18-34-100-55(10)121)84(132)114-78(51(3)4)92(140)105-61(82(98)130)33-38-146-12)47-147-148-48-70(113-93(141)79(52(5)6)116-88(136)67(43-77(128)129)109-85(133)64(103-56(11)122)40-58-21-14-13-15-22-58)90(138)108-66(42-72(97)123)87(135)106-62(83(131)115-80(53(7)8)94(142)117-81(54(9)120)95(143)111-68)24-17-19-35-101-73(124)45-145-46-74(125)104-59-29-26-57(27-30-59)28-31-75(126)119-37-32-76(119)127/h13-15,21-22,26-27,29-30,44,49-54,61-71,78-81,120H,16-20,23-25,28,31-43,45-48H2,1-12H3,(H2,97,123)(H2,98,130)(H,99,102)(H,100,121)(H,101,124)(H,103,122)(H,104,125)(H,105,140)(H,106,135)(H,107,137)(H,108,138)(H,109,133)(H,110,139)(H,111,143)(H,112,134)(H,113,141)(H,114,132)(H,115,131)(H,116,136)(H,117,142)(H,128,129)/t54-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,78+,79+,80+,81+/m1/s1

Standard InChI Key:  IUCNCYUXAKBOKU-JUJOXFDRSA-N

Alternative Forms

1. Parent:

   

   ALA1689472

   (3S)-4-[[(2S)-1-[[(3S,6S,9S,12S,15S,18R,23R,26S,29S)-23-[[(2S)-6-acetamido-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-(2-amino-2-oxoethyl)-6-[(1R)-1-hydroxyethyl]-26-(1H-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2131.54

Molecular Weight (Monoisotopic): 2129.9737

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