(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoic acid

ID: ALA5184200

PubChem CID: 168284172

Max Phase: Preclinical

Molecular Formula: C61H89N11O14S2

Molecular Weight: 1264.58

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)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](CCSC)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/C61H89N11O14S2/c1-10-35(6)51(72-53(77)42(62)29-37-14-12-11-13-15-37)60(84)64-36(7)52(76)67-45(28-33(2)3)55(79)69-48(32-49(63)75)58(82)68-46(30-38-16-20-40(73)21-17-38)56(80)65-43(24-26-87-8)54(78)71-50(34(4)5)59(83)70-47(31-39-18-22-41(74)23-19-39)57(81)66-44(61(85)86)25-27-88-9/h11-23,33-36,42-48,50-51,73-74H,10,24-32,62H2,1-9H3,(H2,63,75)(H,64,84)(H,65,80)(H,66,81)(H,67,76)(H,68,82)(H,69,79)(H,70,83)(H,71,78)(H,72,77)(H,85,86)/t35-,36-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1

Standard InChI Key:  ROJNAPSBPWYSLE-LUMLJNENSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5184200

   ---

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: 1264.58

Molecular Weight (Monoisotopic): 1263.6032

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