ID: ALA2304375

Max Phase: Preclinical

Molecular Formula: C54H74N2O10

Molecular Weight: 911.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@@]32CO[C@]12OC(C)(C)C[C@H]2O)C[C@@H]1CC[C@H]2C3=C[C@@H]4O[C@]5(OC(C)(C)CC5O)[C@@H](C)[C@]4(O)[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7

Standard InChI:  InChI=1S/C54H74N2O10/c1-26-31-14-15-32-33-13-11-29-17-37-39(21-48(29,8)51(33,61)24-41(58)50(31,32)25-63-53(26)42(59)22-45(3,4)65-53)56-36-16-28-10-12-30-34(47(28,7)20-38(36)55-37)18-40(57)49(9)35(30)19-44-52(49,62)27(2)54(64-44)43(60)23-46(5,6)66-54/h15,19,26-31,33-34,40,42-44,57,59-62H,10-14,16-18,20-25H2,1-9H3/t26-,27+,28+,29+,30-,31-,33+,34+,40-,42-,43?,44+,47+,48+,49-,50-,51-,52-,53+,54+/m1/s1

Standard InChI Key:  FQBRNFTWXHGHOY-MWSJEYTGSA-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: 911.19

Molecular Weight (Monoisotopic): 910.5343

AlogP: 5.65

#Rotatable Bonds: 0

Polar Surface Area: 180.92

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.56

CX Basic pKa: 1.50

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.20

Np Likeness Score: 1.73

References

1. Pettit GR, Xu J, Schmidt JM, Boyd MR.  (1995)  Isolation and structure of the exceptional Pterobranchia human cancer inhibitors cephalostatins 16 and 171,  5  (17): [10.1016/0960-894X(95)00346-U]

Source

Source(1):

• Scientific Literature