ID: ALA3337931

Max Phase: Preclinical

Molecular Formula: C29H37NO9

Molecular Weight: 543.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@@]1(C)CC(=O)[C@@]23O[C@@H](c4ccc([N+](=O)[O-])cc4)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C

Standard InChI:  InChI=1S/C29H37NO9/c1-8-26(5)15-19(32)29-27(6)20(37-24(38-29)17-9-11-18(12-10-17)30(34)35)13-14-25(3,4)22(27)21(33)23(36-16(2)31)28(29,7)39-26/h8-12,20-24,33H,1,13-15H2,2-7H3/t20-,21-,22-,23-,24-,26-,27-,28+,29-/m0/s1

Standard InChI Key:  LLHRSYPFFWBDMC-ZATIZILZSA-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: 543.61

Molecular Weight (Monoisotopic): 543.2468

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 134.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 2.06

References

1. Ponnam D, Shilpi S, Srinivas KV, Suiab L, Alam S, Amtul Z, Arigari NK, Jonnala KK, Siddiqui L, Dubey V, Tiwari AK, Balasubramanian S, Khan F..  (2014)  Synthesis of cyclic 1,9-acetal derivatives of forskolin and their bioactivity evaluation.,  87  [PMID:25305717] [10.1016/j.ejmech.2014.10.013]

Source

Source(1):

• Scientific Literature