ID: ALA4558100

Max Phase: Preclinical

Molecular Formula: C40H54ClN9O8

Molecular Weight: 824.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)C(N)=O)NC(=O)[C@H](CCCN)NC1=O

Standard InChI:  InChI=1S/C40H54ClN9O8/c1-5-21(4)31-39(57)45-27(12-9-15-42)35(53)50-32(33(51)34(43)52)40(58)47-29(17-23-19-44-26-14-13-24(41)18-25(23)26)37(55)48-30(20(2)3)38(56)46-28(36(54)49-31)16-22-10-7-6-8-11-22/h6-8,10-11,13-14,18-21,27-33,44,51H,5,9,12,15-17,42H2,1-4H3,(H2,43,52)(H,45,57)(H,46,56)(H,47,58)(H,48,55)(H,49,54)(H,50,53)/t21-,27+,28-,29+,30-,31+,32-,33+/m1/s1

Standard InChI Key:  AUAKLAUQIRQCCF-XMDALUGASA-N

Molecule Features

Natural Product: Yes

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: 824.38

Molecular Weight (Monoisotopic): 823.3784

AlogP: -0.18

#Rotatable Bonds: 12

Polar Surface Area: 279.73

Molecular Species: BASE

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.27

CX Basic pKa: 9.53

CX LogP: -0.09

CX LogD: -1.86

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.12

Np Likeness Score: 0.62

References

1. Mudalungu CM, von Törne WJ, Voigt K, Rückert C, Schmitz S, Sekurova ON, Zotchev SB, Süssmuth RD..  (2019)  Noursamycins, Chlorinated Cyclohexapeptides Identified from Molecular Networking of Streptomyces noursei NTR-SR4.,  82  (6): [PMID:31181917] [10.1021/acs.jnatprod.8b00967]

Source

Source(1):

• Scientific Literature