ID: ALA363206

Max Phase: Preclinical

Molecular Formula: C29H38N2O6

Molecular Weight: 510.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C1=C/[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)[C@]2(C)C=C[C@@]1(O)O2

Standard InChI:  InChI=1S/C29H38N2O6/c1-7-35-27(33)24-14-23-21(18(2)3)10-8-19(4)22(23)15-25(28(5)12-13-29(24,34)37-28)36-26(32)11-9-20-16-31(6)17-30-20/h8-9,11-14,16-18,21-23,25,34H,7,10,15H2,1-6H3/b11-9+,24-14-/t21-,22+,23-,25+,28+,29-/m1/s1

Standard InChI Key:  XFSBPGXNEHXNEG-RZQXXOGCSA-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: 510.63

Molecular Weight (Monoisotopic): 510.2730

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 99.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.80

CX Basic pKa: 5.70

CX LogP: 5.04

CX LogD: 5.03

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: 2.26

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]

3. Nakao Y, Yoshida S, Matsunaga S, Fusetani N..  (2003)  (Z)-sarcodictyin A, a new highly cytotoxic diterpenoid from the soft coral Bellonella albiflora.,  66  (4): [PMID:12713406] [10.1021/np0205452]

Source

Source(1):

• Scientific Literature