ID: ALA4744171

Max Phase: Preclinical

Molecular Formula: C43H63N5O12S

Molecular Weight: 874.07

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O

Standard InChI:  InChI=1S/C43H63N5O12S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(51)44-23-22-38(52)46-34(27-61(58,59)60)42(55)48(3)39-30-19-21-36(50)32(26-30)31-24-29(18-20-35(31)49)25-33(43(56)57)47-40(53)28(2)45-41(39)54/h18-21,24,26,28,33-34,39,49-50H,4-17,22-23,25,27H2,1-3H3,(H,44,51)(H,45,54)(H,46,52)(H,47,53)(H,56,57)(H,58,59,60)/t28-,33-,34-,39-/m0/s1

Standard InChI Key:  KCTBSRBKIBCCMN-JVXTZKOPSA-N

Molecule Features

Natural Product: No

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: 874.07

Molecular Weight (Monoisotopic): 873.4194

AlogP: 4.25

#Rotatable Bonds: 23

Polar Surface Area: 268.84

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -0.96

CX Basic pKa:

CX LogP: 4.22

CX LogD: -1.54

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: 0.45

References

1. Tan YX,Peters DS,Walsh SI,Holcomb M,Santos-Martins D,Forli S,Romesberg FE.  (2020)  Initial Analysis of the Arylomycin D Antibiotics.,  83  (7): [PMID:32614583] [10.1021/acs.jnatprod.9b01174]

Source

Source(1):

• Scientific Literature