ID: ALA5174165

Max Phase: Preclinical

Molecular Formula: C42H56N4O15

Molecular Weight: 856.92

Representations

Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@@H](OC)[C@H](Oc2cccc3c2C(=O)N([C@@]2(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4ccc(O)cc4)[C@H](O)CC(N)=O)C[C@@H]2C)[C@H]3CCCCCCCC(=O)O)O[C@@H]1C

Standard InChI:  InChI=1S/C42H56N4O15/c1-21-20-42(21,41(57)45-33(27(48)19-29(43)49)37(53)44-32(39(55)56)23-15-17-24(47)18-16-23)46-26(12-8-6-5-7-9-14-30(50)51)25-11-10-13-28(31(25)38(46)54)61-40-36(59-4)34(52)35(58-3)22(2)60-40/h10-11,13,15-18,21-22,26-27,32-36,40,47-48,52H,5-9,12,14,19-20H2,1-4H3,(H2,43,49)(H,44,53)(H,45,57)(H,50,51)(H,55,56)/t21-,22+,26-,27+,32-,33-,34+,35-,36+,40-,42-/m0/s1

Standard InChI Key:  KSNXJKZMCLXJGX-IAPBWORRSA-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: 856.92

Molecular Weight (Monoisotopic): 856.3742

AlogP: 1.66

#Rotatable Bonds: 22

Polar Surface Area: 293.81

Molecular Species: ACID

HBA: 13

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 1.52

CX LogD: -4.57

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: 0.91

References

1. Hwang GJ, Jang M, Son S, Kim GS, Lee B, Heo KT, Kim GJ, Choi H, Hur JS, Jang JP, Ko SK, Hong YS, Ahn JS, Jang JH..  (2022)  Ulleungdolin, a Polyketide-Peptide Hybrid Bearing a 2,4-Di-O-methyl-β-d-antiarose from Streptomyces sp. 13F051 Co-cultured with Leohumicola minima 15S071.,  85  (10.0): [PMID:36197044] [10.1021/acs.jnatprod.2c00682]

Source

Source(1):

• Scientific Literature