ID: ALA5197797

Max Phase: Preclinical

Molecular Formula: C49H68N4O12

Molecular Weight: 905.10

Representations

Canonical SMILES:  CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC#Cc3ccc4c(=O)c(C(N)=O)cn(C5CC5)c4c3)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C49H68N4O12/c1-12-37-49(8)42(52(47(60)65-49)21-15-13-14-16-31-17-20-33-35(23-31)53(32-18-19-32)25-34(40(33)56)44(50)58)28(4)38(54)26(2)24-48(7,61-11)43(29(5)39(55)30(6)45(59)63-37)64-46-41(57)36(51(9)10)22-27(3)62-46/h17,20,23,25-30,32,36-37,41-43,46,57H,12-13,15,18-19,21-22,24H2,1-11H3,(H2,50,58)/t26-,27-,28+,29+,30-,36+,37-,41-,42-,43-,46+,48-,49-/m1/s1

Standard InChI Key:  USXASMUJDQSXKA-XFHNLAJHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 905.10

Molecular Weight (Monoisotopic): 904.4834

AlogP: 4.77

#Rotatable Bonds: 10

Polar Surface Area: 206.23

Molecular Species: NEUTRAL

HBA: 14

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.93

CX Basic pKa: 7.66

CX LogP: 5.84

CX LogD: 5.58

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.14

Np Likeness Score: 0.82

References

1. Liu XP, Lv W, Zhao F, Ding J, Zhang JR, Xue F, Zhang JZ, Liu LY, Cushman M, Li Y, Liang JH..  (2022)  Design and synthesis of novel macrolones bridged with linkers from 11,12-positions of macrolides.,  68  [PMID:35483593] [10.1016/j.bmcl.2022.128761]

Source

Source(1):

• Scientific Literature