ID: ALA2418094

Max Phase: Preclinical

Molecular Formula: C38H63NO7

Molecular Weight: 645.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1CN1CCOCC1)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C

Standard InChI:  InChI=1S/C38H63NO7/c1-9-30(36-26(6)22-38(11-3,46-36)32-16-17-37(43,10-2)28(8)45-32)35(42)27(7)33(40)24(4)12-14-29-15-13-25(5)34(41)31(29)23-39-18-20-44-21-19-39/h13,15,24,26-28,30,32-33,36,40-41,43H,9-12,14,16-23H2,1-8H3/t24-,26+,27+,28+,30+,32-,33+,36+,37-,38+/m1/s1

Standard InChI Key:  ZADVVTCFBDWHQX-SEKIEUSHSA-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: 645.92

Molecular Weight (Monoisotopic): 645.4605

AlogP: 5.98

#Rotatable Bonds: 14

Polar Surface Area: 108.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.17

CX Basic pKa: 6.91

CX LogP: 7.08

CX LogD: 6.95

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 1.20

References

1. Huczyński A, Rutkowski J, Borowicz I, Wietrzyk J, Maj E, Brzezinski B..  (2013)  One-pot synthesis and cytotoxicity studies of new Mannich base derivatives of polyether antibiotic--lasalocid acid.,  23  (18): [PMID:23932361] [10.1016/j.bmcl.2013.07.040]

Source

Source(1):

• Scientific Literature