(7R,10R,11R,21S,23R)-21,23-Dihydroxy-10-isopropyl-11,19-dimethyl-9,26-dioxa-3,15,28-triaza-tricyclo[23.2.1.0(3,7)]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

ID: ALA4540738

PubChem CID: 14406350

Max Phase: Preclinical

Molecular Formula: C28H39N3O7

Molecular Weight: 529.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C\[C@@H](O)C[C@@H](O)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1

Standard InChI:  InChI=1S/C28H39N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-21,23,26,32-33H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,21-,23-,26-/m1/s1

Standard InChI Key:  VYKTWQWMSLIRSS-IQIMCDJDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540738

   (7R,10R,11R,12E,17E,19E,21S,23R)-21,23-dihydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

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

Calculated Properties

Molecular Weight: 529.63

Molecular Weight (Monoisotopic): 529.2788

AlogP: 2.33

#Rotatable Bonds: 1

Polar Surface Area: 142.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: 1.67

References

1. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source

Source(1):

• Scientific Literature