ID: ALA4226572

Max Phase: Preclinical

Molecular Formula: C27H35NO7

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)C(C)(O)C2=O)[C@@H]2[C@@H](C)CC[C@@H]12

Standard InChI:  InChI=1S/C27H35NO7/c1-15(6-5-7-18-10-11-28(23(18)31)14-21(29)30)12-19-13-17(3)20-9-8-16(2)22(20)27(19)24(32)26(4,34)25(33)35-27/h10,12-13,16,19-20,22,34H,5-9,11,14H2,1-4H3,(H,29,30)/b15-12+/t16-,19+,20-,22+,26?,27-/m0/s1

Standard InChI Key:  TXAFFKJATWOSLM-VVFXBVGESA-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: 485.58

Molecular Weight (Monoisotopic): 485.2414

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.86

CX Basic pKa:

CX LogP: 3.18

CX LogD: -0.05

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 1.88

References

1. Cioffi CL..  (2018)  Modulation of Glycine-Mediated Spinal Neurotransmission for the Treatment of Chronic Pain.,  61  (7): [PMID:28876062] [10.1021/acs.jmedchem.7b00956]

Source

Source(1):

• Scientific Literature