ID: ALA2376777

Max Phase: Preclinical

Molecular Formula: C37H59NO7

Molecular Weight: 629.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)NCCCO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C37H59NO7/c1-23-12-17-37(31(42)38-20-9-21-39)19-18-34(6)26(30(37)36(23,8)43)10-11-28-32(4)15-14-29(45-25(3)41)33(5,22-44-24(2)40)27(32)13-16-35(28,34)7/h10,23,27-30,39,43H,9,11-22H2,1-8H3,(H,38,42)/t23-,27-,28-,29+,30-,32+,33+,34-,35-,36-,37+/m1/s1

Standard InChI Key:  IPBLNAGZPYOUFO-KLNSBFKGSA-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: 629.88

Molecular Weight (Monoisotopic): 629.4292

AlogP: 5.73

#Rotatable Bonds: 7

Polar Surface Area: 122.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.03

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: 2.57

References

1. He YF, Nan ML, Sun JM, Meng ZJ, Li W, Zhang M..  (2013)  Design, synthesis and cytotoxicity of cell death mechanism of rotundic acid derivatives.,  23  (9): [PMID:23558236] [10.1016/j.bmcl.2013.03.005]

Source

Source(1):

• Scientific Literature