ID: ALA3581527

Max Phase: Preclinical

Molecular Formula: C41H60O15

Molecular Weight: 792.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C

Standard InChI:  InChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10+,23-14+/t22-,24-,25-,26+,27+,28-,29+,30-,31+,40+,41-/m1/s1

Standard InChI Key:  IIKVLVXRTSIVCI-ZZQXDGLRSA-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: 792.92

Molecular Weight (Monoisotopic): 792.3932

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 210.65

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.16

Np Likeness Score: 1.65

References

1. Kedei N, Kraft MB, Keck GE, Herald CL, Melody N, Pettit GR, Blumberg PM..  (2015)  Neristatin 1 provides critical insight into bryostatin 1 structure-function relationships.,  78  (4): [PMID:25808573] [10.1021/acs.jnatprod.5b00094]

Source

Source(1):

• Scientific Literature