ID: ALA5202373

Max Phase: Preclinical

Molecular Formula: C62H90N12O16S

Molecular Weight: 1291.54

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](CCOC)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C62H90N12O16S/c1-9-35(6)52(74-54(81)41(63)28-36-13-11-10-12-14-36)62(89)72-48(32-50(78)79)60(87)68-44(27-33(2)3)56(83)70-47(31-49(64)77)59(86)69-45(29-37-15-19-39(75)20-16-37)58(85)67-43(24-26-91-8)55(82)73-51(34(4)5)61(88)71-46(30-38-17-21-40(76)22-18-38)57(84)66-42(53(65)80)23-25-90-7/h10-22,33-35,41-48,51-52,75-76H,9,23-32,63H2,1-8H3,(H2,64,77)(H2,65,80)(H,66,84)(H,67,85)(H,68,87)(H,69,86)(H,70,83)(H,71,88)(H,72,89)(H,73,82)(H,74,81)(H,78,79)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1

Standard InChI Key:  AYWQOKAFBCEFRI-BZWGMARWSA-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: 1291.54

Molecular Weight (Monoisotopic): 1290.6318

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