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

ID: ALA5187888

PubChem CID: 168283553

Max Phase: Preclinical

Molecular Formula: C60H85N11O16S

Molecular Weight: 1248.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C60H85N11O16S/c1-9-33(6)50(71-52(78)40(61)26-35-13-11-10-12-14-35)59(85)69-46(30-48(75)76)57(83)65-42(25-31(2)3)54(80)67-45(29-47(62)74)56(82)66-43(27-36-15-19-38(72)20-16-36)53(79)63-34(7)51(77)70-49(32(4)5)58(84)68-44(28-37-17-21-39(73)22-18-37)55(81)64-41(60(86)87)23-24-88-8/h10-22,31-34,40-46,49-50,72-73H,9,23-30,61H2,1-8H3,(H2,62,74)(H,63,79)(H,64,81)(H,65,83)(H,66,82)(H,67,80)(H,68,84)(H,69,85)(H,70,77)(H,71,78)(H,75,76)(H,86,87)/t33-,34-,40-,41-,42-,43-,44-,45-,46-,49-,50-/m0/s1

Standard InChI Key:  GUVFWVIDAKLTCO-NIRRDZDISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187888

   ---

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: 1248.47

Molecular Weight (Monoisotopic): 1247.5896

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