ID: ALA1791436

Max Phase: Preclinical

Molecular Formula: C34H46N6O16

Molecular Weight: 794.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2cc(C(=O)O)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)C(O)C(O)COC(N)=O

Standard InChI:  InChI=1S/C34H46N6O16/c1-2-3-4-5-9-12-20(42)36-18(13-16-10-7-6-8-11-16)28(47)37-21(23(43)19(41)15-55-33(35)53)29(48)38-22(32(51)52)26-24(44)25(45)30(56-26)40-14-17(31(49)50)27(46)39-34(40)54/h6-8,10-11,14,18-19,21-26,30,41,43-45H,2-5,9,12-13,15H2,1H3,(H2,35,53)(H,36,42)(H,37,47)(H,38,48)(H,49,50)(H,51,52)(H,39,46,54)/t18?,19?,21?,22?,23?,24-,25+,26+,30+/m0/s1

Standard InChI Key:  HPQZPRDMASVFQS-KNNMWSBRSA-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: 794.77

Molecular Weight (Monoisotopic): 794.2970

AlogP: -3.19

#Rotatable Bonds: 21

Polar Surface Area: 359.23

Molecular Species: ACID

HBA: 15

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.46

CX Basic pKa:

CX LogP: -2.12

CX LogD: -9.06

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: 0.57

References

1. Shenbagamurthi P, Smith HA, Becker JM, Naider F..  (1986)  Synthesis and biological properties of chitin synthetase inhibitors resistant to cellular peptidases.,  29  (5): [PMID:2939243] [10.1021/jm00155a034]

Source

Source(1):

• Scientific Literature