ID: ALA2313150

Max Phase: Preclinical

Molecular Formula: C28H31NO7

Molecular Weight: 493.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(C(C)CC)c2oc(=O)c(C(=O)OC)cc2c1

Standard InChI:  InChI=1S/C28H31NO7/c1-6-14(3)18-12-16(11-17-13-19(26(31)34-5)27(32)36-25(17)18)23-22(28(33)35-7-2)15(4)29-20-9-8-10-21(30)24(20)23/h11-14,23,29H,6-10H2,1-5H3

Standard InChI Key:  JJAFWZKNGVFHDU-UHFFFAOYSA-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: 493.56

Molecular Weight (Monoisotopic): 493.2101

AlogP: 4.62

#Rotatable Bonds: 6

Polar Surface Area: 111.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -0.59

References

1. Sashidhara KV, Kumar M, Khedgikar V, Kushwaha P, Modukuri RK, Kumar A, Gautam J, Singh D, Sridhar B, Trivedi R..  (2013)  Discovery of coumarin-dihydropyridine hybrids as bone anabolic agents.,  56  (1): [PMID:23214410] [10.1021/jm301281e]

Source

Source(1):

• Scientific Literature