ID: ALA5190507

Max Phase: Preclinical

Molecular Formula: C56H85N11O15S2

Molecular Weight: 1216.49

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

Standard InChI:  InChI=1S/C56H85N11O15S2/c1-10-31(6)46(67-48(73)36(57)25-33-14-12-11-13-15-33)55(80)65-42(28-44(70)71)53(78)62-39(24-29(2)3)50(75)64-41(27-43(58)69)52(77)63-40(26-34-16-18-35(68)19-17-34)51(76)60-37(20-22-83-8)49(74)66-45(30(4)5)54(79)59-32(7)47(72)61-38(56(81)82)21-23-84-9/h11-19,29-32,36-42,45-46,68H,10,20-28,57H2,1-9H3,(H2,58,69)(H,59,79)(H,60,76)(H,61,72)(H,62,78)(H,63,77)(H,64,75)(H,65,80)(H,66,74)(H,67,73)(H,70,71)(H,81,82)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,45-,46-/m0/s1

Standard InChI Key:  JOUPMTUJGGEASQ-HUWMTCTDSA-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: 1216.49

Molecular Weight (Monoisotopic): 1215.5668

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