ID: ALA4218317

Max Phase: Preclinical

Molecular Formula: C21H21NO

Molecular Weight: 303.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1c2ccccc2[C@H]2C=CC[C@H]2[C@H]1c1ccccc1C

Standard InChI:  InChI=1S/C21H21NO/c1-14-8-3-4-9-16(14)21-19-12-7-11-17(19)18-10-5-6-13-20(18)22(21)15(2)23/h3-11,13,17,19,21H,12H2,1-2H3/t17-,19-,21-/m1/s1

Standard InChI Key:  TWZCVZNYNIUSNP-YFVAEKQCSA-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: 303.41

Molecular Weight (Monoisotopic): 303.1623

AlogP: 4.76

#Rotatable Bonds: 1

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.70

Np Likeness Score: -0.22

References

1. Goli N, Mainkar PS, Kotapalli SS, K T, Ummanni R, Chandrasekhar S..  (2017)  Expanding the tetrahydroquinoline pharmacophore.,  27  (8): [PMID:28318941] [10.1016/j.bmcl.2017.02.077]

Source

Source(1):

• Scientific Literature