ID: ALA3326457

Max Phase: Preclinical

Molecular Formula: C17H20ClN3O3

Molecular Weight: 349.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12

Standard InChI:  InChI=1S/C17H20ClN3O3/c1-10-12(4-3-11(9-19)14(10)18)15-17(24-8-7-23-2)16-13(22)5-6-21(16)20-15/h3-4,13,16-17,22H,5-8H2,1-2H3/t13-,16-,17+/m0/s1

Standard InChI Key:  KHILPIASAKKUJG-RRQGHBQHSA-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: 349.82

Molecular Weight (Monoisotopic): 349.1193

AlogP: 1.70

#Rotatable Bonds: 5

Polar Surface Area: 78.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.99

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -0.11

References

1. Ullrich T, Sasmal S, Boorgu V, Pasagadi S, Cheera S, Rajagopalan S, Bhumireddy A, Shashikumar D, Chelur S, Belliappa C, Pandit C, Krishnamurthy N, Mukherjee S, Ramanathan A, Ghadiyaram C, Ramachandra M, Santos PG, Lagu B, Bock MG, Perrone MH, Weiler S, Keller H..  (2014)  3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration.,  57  (17): [PMID:25121964] [10.1021/jm5009049]

Source

Source(1):

• Scientific Literature