ID: ALA5193625

Max Phase: Preclinical

Molecular Formula: C59H83N11O16S2

Molecular Weight: 1266.51

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](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/C59H83N11O16S2/c1-8-32(4)49(70-51(77)39(60)26-34-12-10-9-11-13-34)58(84)68-45(30-47(74)75)53(79)62-33(5)50(76)65-44(29-46(61)73)56(82)66-42(27-35-14-18-37(71)19-15-35)54(80)63-40(22-24-87-6)52(78)69-48(31(2)3)57(83)67-43(28-36-16-20-38(72)21-17-36)55(81)64-41(59(85)86)23-25-88-7/h9-21,31-33,39-45,48-49,71-72H,8,22-30,60H2,1-7H3,(H2,61,73)(H,62,79)(H,63,80)(H,64,81)(H,65,76)(H,66,82)(H,67,83)(H,68,84)(H,69,78)(H,70,77)(H,74,75)(H,85,86)/t32-,33-,39-,40-,41-,42-,43-,44-,45-,48-,49-/m0/s1

Standard InChI Key:  UPXBBETZZIXVGS-OIYWEULWSA-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: 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