ID: ALA1221622

Max Phase: Preclinical

Molecular Formula: C20H44N6O9P2S

Molecular Weight: 555.53

Molecule Type: Small molecule

Representations

Synonyms (1): biotin-geranylpyrophosphate
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.N.N.N

Standard InChI:  InChI=1S/C20H35N3O9P2S.3H3N/c1-14(10-11-31-34(29,30)32-33(26,27)28)6-5-7-15(2)12-21-18(24)9-4-3-8-17-19-16(13-35-17)22-20(25)23-19;;;/h7,10,16-17,19H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H,29,30)(H2,22,23,25)(H2,26,27,28);3*1H3/b14-10+,15-7+;;;/t16-,17-,19-;;;/m0.../s1

Standard InChI Key:  BSODMXAKARYELM-ILVJLRRUSA-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: 555.53

Molecular Weight (Monoisotopic): 555.1569

AlogP: 2.73

#Rotatable Bonds: 15

Polar Surface Area: 183.52

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.77

CX Basic pKa:

CX LogP: 0.93

CX LogD: -4.10

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.08

Np Likeness Score: 0.84

References

1. Nguyen UT, Guo Z, Delon C, Wu Y, Deraeve C, Fränzel B, Bon RS, Blankenfeldt W, Goody RS, Waldmann H, Wolters D, Alexandrov K..  (2009)  Analysis of the eukaryotic prenylome by isoprenoid affinity tagging.,  5  (4): [PMID:19219049] [10.1038/nchembio.149]

Source

Source(1):

• Scientific Literature