ID: ALA435745

Max Phase: Preclinical

Molecular Formula: C29H43NO4

Molecular Weight: 469.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2C[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1

Standard InChI:  InChI=1S/C29H43NO4/c1-18-10-11-24(30-17-18)14-20(3)25-16-23-15-22(23)9-7-8-19(2)27(32)21(4)28(33)29(5,6)13-12-26(31)34-25/h10-11,14,17,19,21-23,25,27,32H,7-9,12-13,15-16H2,1-6H3/b20-14+/t19-,21+,22+,23-,25-,27-/m0/s1

Standard InChI Key:  AKHKGBPWZBYJEX-PQWBVYKKSA-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: 469.67

Molecular Weight (Monoisotopic): 469.3192

AlogP: 5.92

#Rotatable Bonds: 2

Polar Surface Area: 76.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 6.47

CX LogD: 6.47

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: 1.49

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source

Source(1):

• Scientific Literature