ID: ALA4218877

Max Phase: Preclinical

Molecular Formula: C22H23NO5

Molecular Weight: 381.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C[C@@H]1[C@H](C(=O)OC)c2ccccc2N(C(C)=O)[C@@H]1c1ccccc1

Standard InChI:  InChI=1S/C22H23NO5/c1-14(24)23-18-12-8-7-11-16(18)20(22(26)28-3)17(13-19(25)27-2)21(23)15-9-5-4-6-10-15/h4-12,17,20-21H,13H2,1-3H3/t17-,20-,21-/m1/s1

Standard InChI Key:  DFFYLNFJCWFCTJ-DUXKGJEZSA-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: 381.43

Molecular Weight (Monoisotopic): 381.1576

AlogP: 3.23

#Rotatable Bonds: 4

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: 0.01

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