(3S)-4-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-3-methyl-butyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]propanoyl]amino]-4-oxo-butanoic acid

ID: ALA5208826

PubChem CID: 168296643

Max Phase: Preclinical

Molecular Formula: C59H83N11O16S2

Molecular Weight: 1266.51

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)O

Standard InChI:  InChI=1S/C59H83N11O16S2/c1-31(2)25-42(66-57(83)46(30-48(74)75)65-50(76)33(5)62-51(77)39(60)26-34-11-9-8-10-12-34)53(79)68-45(29-47(61)73)56(82)67-43(27-35-13-17-37(71)18-14-35)54(80)63-40(21-23-87-6)52(78)70-49(32(3)4)58(84)69-44(28-36-15-19-38(72)20-16-36)55(81)64-41(59(85)86)22-24-88-7/h8-20,31-33,39-46,49,71-72H,21-30,60H2,1-7H3,(H2,61,73)(H,62,77)(H,63,80)(H,64,81)(H,65,76)(H,66,83)(H,67,82)(H,68,79)(H,69,84)(H,70,78)(H,74,75)(H,85,86)/t33-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1

Standard InChI Key:  SVTGCBPYLOQGHD-MQVOGOTASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208826

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1266.51

Molecular Weight (Monoisotopic): 1265.5461

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. Yoshida J, Takayama K, Kawada M..  (2022)  Short peptides derived from hGAPDH exhibit anti-cancer activity.,  71  [PMID:35964520] [10.1016/j.bmc.2022.116953]

Source

Source(1):

• Scientific Literature