ID: ALA5196271

Max Phase: Preclinical

Molecular Formula: C64H88N12O15S2

Molecular Weight: 1329.61

Representations

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](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccs1)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C64H88N12O15S2/c1-8-36(6)54(76-56(83)43(65)28-37-13-10-9-11-14-37)64(91)74-50(33-52(80)81)62(89)70-46(27-34(2)3)58(85)72-49(32-51(66)79)61(88)71-47(29-38-16-20-40(77)21-17-38)59(86)68-44(24-26-92-7)57(84)75-53(35(4)5)63(90)73-48(30-39-18-22-41(78)23-19-39)60(87)69-45(55(67)82)31-42-15-12-25-93-42/h9-23,25,34-36,43-50,53-54,77-78H,8,24,26-33,65H2,1-7H3,(H2,66,79)(H2,67,82)(H,68,86)(H,69,87)(H,70,89)(H,71,88)(H,72,85)(H,73,90)(H,74,91)(H,75,84)(H,76,83)(H,80,81)/t36-,43-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1

Standard InChI Key:  AJOXWRNRMMCBAB-RXXZTNDXSA-N

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

Properties

Molecular Weight: 1329.61

Molecular Weight (Monoisotopic): 1328.5934

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