ID: ALA4779556

Max Phase: Preclinical

Molecular Formula: C29H47N3O5

Molecular Weight: 517.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC(=O)C(C)(C)C(=O)N(C)[C@H](Cc1ccc(OC)cc1)C(=O)N(C)[C@H](C(N)=O)C(C)C

Standard InChI:  InChI=1S/C29H47N3O5/c1-9-10-11-12-13-14-24(33)29(4,5)28(36)31(6)23(19-21-15-17-22(37-8)18-16-21)27(35)32(7)25(20(2)3)26(30)34/h15-18,20,23,25H,9-14,19H2,1-8H3,(H2,30,34)/t23-,25+/m1/s1

Standard InChI Key:  GQLOEYSITJIBGZ-NOZRDPDXSA-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: 517.71

Molecular Weight (Monoisotopic): 517.3516

AlogP: 3.99

#Rotatable Bonds: 16

Polar Surface Area: 110.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.97

CX LogD: 4.97

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: 0.30

References

1. Natsume N,Ozaki K,Nakajima D,Yokoshima S,Teruya T.  (2020)  Structure-Activity Relationship Study of Majusculamides A and B and Their Analogues on Osteogenic Activity.,  83  (8.0): [PMID:32786886] [10.1021/acs.jnatprod.0c00441]

Source

Source(1):

• Scientific Literature