ID: ALA4517604

Max Phase: Preclinical

Molecular Formula: C31H34N2O5

Molecular Weight: 514.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@]12C=C(C(=O)OC)n3c(c(c4ccccc43)CCN(/C=C/C(=O)OC)CCC1)[C@@H]2c1ccc(O)cc1

Standard InChI:  InChI=1S/C31H34N2O5/c1-4-31-16-7-17-32(19-15-27(35)37-2)18-14-24-23-8-5-6-9-25(23)33(26(20-31)30(36)38-3)29(24)28(31)21-10-12-22(34)13-11-21/h5-6,8-13,15,19-20,28,34H,4,7,14,16-18H2,1-3H3/b19-15+/t28-,31-/m0/s1

Standard InChI Key:  BOPUWEDTXMIGKB-PYSGXNTGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.62

Molecular Weight (Monoisotopic): 514.2468

AlogP: 5.23

#Rotatable Bonds: 5

Polar Surface Area: 81.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.98

CX Basic pKa:

CX LogP: 5.62

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: 0.61

References

1. Norwood VM, Brice-Tutt AC, Eans SO, Stacy HM, Shi G, Ratnayake R, Rocca JR, Abboud KA, Li C, Luesch H, McLaughlin JP, Huigens RW..  (2020)  Preventing Morphine-Seeking Behavior through the Re-Engineering of Vincamine's Biological Activity.,  63  (10): [PMID:31913038] [10.1021/acs.jmedchem.9b01924]

Source

Source(1):

• Scientific Literature