ID: ALA4466606

Max Phase: Preclinical

Molecular Formula: C54H60O18

Molecular Weight: 997.06

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)C3=C(C)[C@@](C)(O)[C@@]4(O)Oc5c(C)c(OC)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(C)c5C[C@@]4(C)C3=O)c(C)c2OC)c(C)c(C)c1C(=O)O

Standard InChI:  InChI=1S/C54H60O18/c1-20-23(4)38(27(8)42(65-15)33(20)47(56)57)69-49(60)35-22(3)25(6)40(29(10)44(35)67-17)71-51(62)37-31(12)53(14,63)54(64)52(13,46(37)55)19-32-26(7)36(45(68-18)30(11)41(32)72-54)50(61)70-39-24(5)21(2)34(48(58)59)43(66-16)28(39)9/h63-64H,19H2,1-18H3,(H,56,57)(H,58,59)/t52-,53+,54-/m0/s1

Standard InChI Key:  DEUPNPRGHXXEHM-ZSMALTCISA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 997.06

Molecular Weight (Monoisotopic): 996.3780

AlogP: 7.83

#Rotatable Bonds: 12

Polar Surface Area: 257.18

Molecular Species: ACID

HBA: 16

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.48

CX Basic pKa:

CX LogP: 11.99

CX LogD: 5.45

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.06

Np Likeness Score: 0.54

References

1. Ohsawa K, Yoshida M, Izumikawa M, Takagi M, Shin-Ya K, Goshima N, Hirokawa T, Natsume T, Doi T..  (2018)  Synthesis and biological evaluation of thielocin B1 analogues as protein-protein interaction inhibitors of PAC3 homodimer.,  26  (23-24): [PMID:30455074] [10.1016/j.bmc.2018.11.001]

Source

Source(1):

• Scientific Literature