ID: ALA4644124

Max Phase: Preclinical

Molecular Formula: C54H79N13O14S2

Molecular Weight: 1198.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)C(=S)SCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CO)cc1

Standard InChI:  InChI=1S/C54H79N13O14S2/c1-5-67(6-2)54(82)83-29-33-9-15-34(16-10-33)59-47(76)39(22-30(3)4)61-50(79)42(26-69)65-49(78)41(24-32-13-19-36(73)20-14-32)62-48(77)40(23-31-11-17-35(72)18-12-31)63-51(80)43(27-70)66-52(81)44(28-71)64-46(75)38(8-7-21-58-53(56)57)60-45(74)37(55)25-68/h9-20,30,37-44,68-73H,5-8,21-29,55H2,1-4H3,(H,59,76)(H,60,74)(H,61,79)(H,62,77)(H,63,80)(H,64,75)(H,65,78)(H,66,81)(H4,56,57,58)/t37-,38+,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key:  FJPQQBAHLYRLOH-JMNYKWSOSA-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: 1198.44

Molecular Weight (Monoisotopic): 1197.5311

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