ID: ALA194426

Max Phase: Preclinical

Molecular Formula: C30H45NO4

Molecular Weight: 483.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H45NO4/c1-19-10-11-24(31-18-19)15-21(3)25-16-23-17-30(23,7)13-8-9-20(2)27(33)22(4)28(34)29(5,6)14-12-26(32)35-25/h10-11,15,18,20,22-23,25,27,33H,8-9,12-14,16-17H2,1-7H3/b21-15+/t20-,22+,23+,25-,27-,30+/m0/s1

Standard InChI Key:  ZOWOWBLPNYAVIE-CIOIYJDHSA-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: 483.69

Molecular Weight (Monoisotopic): 483.3349

AlogP: 6.31

#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: 6.77

CX LogD: 6.77

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: 1.60

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