ID: ALA3350269

Max Phase: Preclinical

Molecular Formula: C20H19NO4S

Molecular Weight: 369.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](CSC(=O)c1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)/t13-,17+/m0/s1

Standard InChI Key:  YTQUHORAJYMUKY-SUMWQHHRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 369.44

Molecular Weight (Monoisotopic): 369.1035

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 3.91

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: -0.38

References

1. Kim DH, Guinosso CJ, Buzby GC, Herbst DR, McCaully RJ, Wicks TC, Wendt RL..  (1983)  (Mercaptopropanoyl)indoline-2-carboxylic acids and related compounds as potent angiotensin converting enzyme inhibitors and antihypertensive agents.,  26  (3): [PMID:6298429] [10.1021/jm00357a014]

2. Kim DH, Guinosso CJ, Buzby GC, Herbst DR, McCaully RJ, Wicks TC, Wendt RL..  (1983)  (Mercaptopropanoyl)indoline-2-carboxylic acids and related compounds as potent angiotensin converting enzyme inhibitors and antihypertensive agents.,  26  (3): [PMID:6298429] [10.1021/jm00357a014]

Source

Source(1):

• Scientific Literature