ID: ALA3699637

Max Phase: Preclinical

Molecular Formula: C21H29N3O3

Molecular Weight: 371.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21

Standard InChI:  InChI=1S/C21H29N3O3/c1-26-11-4-10-23-14-16(18-5-2-3-6-19(18)23)15-24(17-7-8-17)21(25)20-13-22-9-12-27-20/h2-3,5-6,14,17,20,22H,4,7-13,15H2,1H3/t20-/m1/s1

Standard InChI Key:  OHELVELDNLQVJI-HXUWFJFHSA-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: 371.48

Molecular Weight (Monoisotopic): 371.2209

AlogP: 2.16

#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: 1.44

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.45

References

1.  (2015)  Morpholine derivative, 

2. Iijima D, Sugama H, Takahashi Y, Hirai M, Togashi Y, 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 SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor.,  65  (16.0): [PMID:35939295] [10.1021/acs.jmedchem.2c00834]

3. 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(2):

• Scientific Literature
• BindingDB Database