ID: ALA2322195

Max Phase: Preclinical

Molecular Formula: C43H56O17

Molecular Weight: 844.90

Molecule Type: Small molecule

Representations

Synonyms (1): Kerriamycin B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@H]5CC[C@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@@H]2C)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1

Standard InChI:  InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(47)16-41(5,52)17-42(43,53)13-12-24-35(43)39(51)23-7-6-22(37(49)34(23)38(24)50)29-14-27(46)40(21(4)54-29)59-31-11-9-28(19(2)56-31)58-33-15-26(45)36(48)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36,40,44-46,48-49,52-53H,8-11,14-17H2,1-5H3/t18-,19-,20+,21+,25-,26+,27+,28-,29+,31-,32-,33-,36+,40+,41-,42-,43-/m0/s1

Standard InChI Key:  DNIUHANBUWUMOV-KRVWILGDSA-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: 844.90

Molecular Weight (Monoisotopic): 844.3518

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 257.43

Molecular Species: NEUTRAL

HBA: 17

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.79

CX Basic pKa:

CX LogP: 1.08

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.21

Np Likeness Score: 1.96

References

1. da Silva SR, Paiva SL, Lukkarila JL, Gunning PT..  (2013)  Exploring a new frontier in cancer treatment: targeting the ubiquitin and ubiquitin-like activating enzymes.,  56  (6): [PMID:23360215] [10.1021/jm301420b]

Source

Source(1):

• Scientific Literature