ID: ALA5085123

Max Phase: Preclinical

Molecular Formula: C42H71N5O6

Molecular Weight: 742.06

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCCCCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)CC)C(C)C)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C42H71N5O6/c1-13-16-17-18-19-20-23-31(9)38(49)43(10)35(28(4)5)40(51)45(12)37(30(8)14-2)42(53)47-27-22-25-33(47)39(50)44(11)36(29(6)7)41(52)46-26-21-24-32(46)34(48)15-3/h1,28-33,35-37H,14-27H2,2-12H3/t30-,31+,32-,33-,35-,36-,37-/m0/s1

Standard InChI Key:  UAMRYBRZVSISFN-JCQCKKQTSA-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: 742.06

Molecular Weight (Monoisotopic): 741.5404

AlogP: 5.40

#Rotatable Bonds: 20

Polar Surface Area: 118.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: 0.29

References

1. Yamano A, Asato Y, Natsume N, Iwasaki A, Suenaga K, Teruya T..  (2022)  Odookeanynes A and B, Acetylene-Containing Lipopeptides from an Okeania sp. Marine Cyanobacterium.,  85  (1.0): [PMID:34928625] [10.1021/acs.jnatprod.1c00915]

Source

Source(1):

• Scientific Literature