ID: ALA4632808

Max Phase: Preclinical

Molecular Formula: C49H79N13O11S2

Molecular Weight: 1090.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)C(=S)SCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)cc1

Standard InChI:  InChI=1S/C49H79N13O11S2/c1-8-62(9-2)49(74)75-26-31-13-15-32(16-14-31)55-44(69)36(20-28(3)4)58-43(68)35(17-18-41(51)66)57-45(70)37(21-29(5)6)59-42(67)34(12-10-11-19-50)56-47(72)39(24-63)61-48(73)40(25-64)60-46(71)38(54-30(7)65)22-33-23-52-27-53-33/h13-16,23,27-29,34-40,63-64H,8-12,17-22,24-26,50H2,1-7H3,(H2,51,66)(H,52,53)(H,54,65)(H,55,69)(H,56,72)(H,57,70)(H,58,68)(H,59,67)(H,60,71)(H,61,73)/t34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  VUFWTQOPCMJSJR-OAKHNGAUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1090.38

Molecular Weight (Monoisotopic): 1089.5463

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. Bakthavatsalam S, Wiangnak P, George DJ, Zhang T, Franz KJ..  (2020)  Dithiocarbamate prodrugs activated by prostate specific antigen to target prostate cancer.,  30  (11): [PMID:32253061] [10.1016/j.bmcl.2020.127148]

Source

Source(1):

• Scientific Literature