ID: ALA4636493

Max Phase: Preclinical

Molecular Formula: C51H74N12O12S2

Molecular Weight: 1111.36

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](N)CCCNC(=N)N)cc1

Standard InChI:  InChI=1S/C51H74N12O12S2/c1-5-63(6-2)51(76)77-28-32-9-15-33(16-10-32)56-44(70)37(22-29(3)4)57-47(73)41(26-65)61-46(72)39(24-31-13-19-35(68)20-14-31)58-45(71)38(23-30-11-17-34(67)18-12-30)59-48(74)42(27-66)62-49(75)40(25-64)60-43(69)36(52)8-7-21-55-50(53)54/h9-20,29,36-42,64-68H,5-8,21-28,52H2,1-4H3,(H,56,70)(H,57,73)(H,58,71)(H,59,74)(H,60,69)(H,61,72)(H,62,75)(H4,53,54,55)/t36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  VVXUHOJVEMBOAL-FVMQRRFMSA-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: 1111.36

Molecular Weight (Monoisotopic): 1110.4991

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