ID: ALA5200619

Max Phase: Preclinical

Molecular Formula: C60H85N11O16S2

Molecular Weight: 1280.54

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

Standard InChI:  InChI=1S/C60H85N11O16S2/c1-8-33(4)50(71-52(78)40(61)27-35-12-10-9-11-13-35)59(85)70-47(31-49(75)76)58(84)67-43(26-32(2)3)54(80)69-46(30-48(62)74)57(83)68-45(29-37-16-20-39(73)21-17-37)55(81)64-41(22-24-88-6)53(79)63-34(5)51(77)66-44(28-36-14-18-38(72)19-15-36)56(82)65-42(60(86)87)23-25-89-7/h9-21,32-34,40-47,50,72-73H,8,22-31,61H2,1-7H3,(H2,62,74)(H,63,79)(H,64,81)(H,65,82)(H,66,77)(H,67,84)(H,68,83)(H,69,80)(H,70,85)(H,71,78)(H,75,76)(H,86,87)/t33-,34-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1

Standard InChI Key:  ZOANGQNWTUSDFB-BPDDQKPDSA-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: 1280.54

Molecular Weight (Monoisotopic): 1279.5617

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