ID: ALA5206942

Max Phase: Preclinical

Molecular Formula: C63H92N12O15S

Molecular Weight: 1289.56

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCSC)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C63H92N12O15S/c1-9-11-17-44(56(83)74-52(35(5)6)62(89)72-47(31-39-20-24-41(77)25-21-39)58(85)67-43(54(66)81)26-27-91-8)68-59(86)46(30-38-18-22-40(76)23-19-38)70-60(87)48(32-50(65)78)71-57(84)45(28-34(3)4)69-61(88)49(33-51(79)80)73-63(90)53(36(7)10-2)75-55(82)42(64)29-37-15-13-12-14-16-37/h12-16,18-25,34-36,42-49,52-53,76-77H,9-11,17,26-33,64H2,1-8H3,(H2,65,78)(H2,66,81)(H,67,85)(H,68,86)(H,69,88)(H,70,87)(H,71,84)(H,72,89)(H,73,90)(H,74,83)(H,75,82)(H,79,80)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1

Standard InChI Key:  MUKSNHGBPPPJKN-MCQRAFFVSA-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: 1289.56

Molecular Weight (Monoisotopic): 1288.6526

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