ID: ALA4847827

Max Phase: Preclinical

Molecular Formula: C50H82N10O12

Molecular Weight: 1015.26

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C50H82N10O12/c1-15-30(10)40-45(67)54-34(25-61)43(65)56-39(28(6)7)50(72)59(13)41(29(8)9)46(68)52-23-36(63)53-33(21-26(2)3)48(70)60(14)42(31(11)62)47(69)57-38(27(4)5)49(71)58(12)35(22-32-19-17-16-18-20-32)44(66)51-24-37(64)55-40/h16-20,26-31,33-35,38-42,61-62H,15,21-25H2,1-14H3,(H,51,66)(H,52,68)(H,53,63)(H,54,67)(H,55,64)(H,56,65)(H,57,69)/t30-,31-,33+,34+,35+,38+,39+,40+,41+,42+/m1/s1

Standard InChI Key:  NEPIEIPMPBPITI-HWFDJQKFSA-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: 1015.26

Molecular Weight (Monoisotopic): 1014.6114

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Grunwald AL, Cartmell C, Kerr RG..  (2021)  Auyuittuqamides A-D, Cyclic Decapeptides from Sesquicillium microsporum RKAG 186 Isolated from Frobisher Bay Sediment.,  84  (1.0): [PMID:33356241] [10.1021/acs.jnatprod.0c00966]

Source

Source(1):

• Scientific Literature