ID: ALA5174842

Max Phase: Preclinical

Molecular Formula: C22H31N3O3

Molecular Weight: 385.51

Representations

Canonical SMILES:  COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccc(C)c21

Standard InChI:  InChI=1S/C22H31N3O3/c1-16-5-3-6-19-17(14-24(21(16)19)10-4-11-27-2)15-25(18-7-8-18)22(26)20-13-23-9-12-28-20/h3,5-6,14,18,20,23H,4,7-13,15H2,1-2H3/t20-/m1/s1

Standard InChI Key:  WHHDTGKXHAZDKM-HXUWFJFHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 385.51

Molecular Weight (Monoisotopic): 385.2365

AlogP: 2.47

#Rotatable Bonds: 8

Polar Surface Area: 55.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 1.96

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.28

References

1. Iijima D, Sugama H, Awai N, Takahashi Y, Togashi Y, Takebe T, Xie J, Shen J, Ke Y, Akatsuka H, Kawaguchi T, Takedomi K, Kashima A, Nishio M, Inui Y, Yoneda H, Xia G, Iijima T..  (2022)  Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors.,  13  (8.0): [PMID:35978678] [10.1021/acsmedchemlett.2c00280]

Source

Source(1):

• Scientific Literature