ID: ALA4646431

Max Phase: Preclinical

Molecular Formula: C21H30N2O

Molecular Weight: 326.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CCO)C2

Standard InChI:  InChI=1S/C21H30N2O/c1-2-17(10-16-6-4-3-5-7-16)19-11-20(19)22-18-12-21(13-18)14-23(15-21)8-9-24/h3-7,10,18-20,22,24H,2,8-9,11-15H2,1H3/b17-10+/t19-,20+/m0/s1

Standard InChI Key:  XOLYNCLYMBLPIW-ZVIVXHKUSA-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: 326.48

Molecular Weight (Monoisotopic): 326.2358

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 35.50

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.14

CX LogP: 2.54

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: 0.14

References

1. Gehling VS, McGrath JP, Duplessis M, Khanna A, Brucelle F, Vaswani RG, Côté A, Stuckey J, Watson V, Cummings RT, Balasubramanian S, Iyer P, Sawant P, Good AC, Albrecht BK, Harmange JC, Audia JE, Bellon SF, Trojer P, Levell JR..  (2020)  Design and Synthesis of Styrenylcyclopropylamine LSD1 Inhibitors.,  11  (6): [PMID:32551003] [10.1021/acsmedchemlett.0c00060]

Source

Source(1):

• Scientific Literature