ID: ALA507589

Max Phase: Preclinical

Molecular Formula: C42H67NO10

Molecular Weight: 746.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4C=C5C(=O)[C@H](C)[C@@H](O[C@H]6CC[C@H](N(C)C)[C@@H](C)O6)CCC[C@H](C(C)C)OC(=O)C[C@H]5[C@@H]4C=C[C@@H]3C2)[C@@H]1OC

Standard InChI:  InChI=1S/C42H67NO10/c1-22(2)34-12-11-13-35(53-37-17-16-33(43(6)7)24(4)49-37)23(3)38(45)32-20-30-28(31(32)21-36(44)52-34)15-14-26-18-27(19-29(26)30)51-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h14-15,20,22-31,33-35,37,39-42H,11-13,16-19,21H2,1-10H3/t23-,24-,25+,26-,27-,28-,29-,30-,31+,33+,34-,35+,37+,39+,40-,41-,42+/m1/s1

Standard InChI Key:  IYPRKOAULNIMJB-RBHUZQQLSA-N

Molecule Features

Natural Product: Yes

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: 746.00

Molecular Weight (Monoisotopic): 745.4765

AlogP: 5.73

#Rotatable Bonds: 9

Polar Surface Area: 111.22

Molecular Species: BASE

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 5.97

CX LogD: 4.78

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.21

Np Likeness Score: 1.74

References

1. Sheehan LS, Lill RE, Wilkinson B, Sheridan RM, Vousden WA, Kaja AL, Crouse GD, Gifford J, Graupner PR, Karr L, Lewer P, Sparks TC, Leadlay PF, Waldron C, Martin CJ..  (2006)  Engineering of the spinosyn PKS: directing starter unit incorporation.,  69  (12): [PMID:17190446] [10.1021/np0602517]

Source

Source(1):

• Scientific Literature