ID: ALA3314609

Max Phase: Preclinical

Molecular Formula: C36H59N5O9

Molecular Weight: 705.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O

Standard InChI:  InChI=1S/C36H59N5O9/c1-19(2)15-25(39-35(49)31(20(3)4)41-36(50)32(21(5)6)40-33(47)22(7)8)27(42)17-29(44)37-23(9)34(48)38-26(28(43)18-30(45)46)16-24-13-11-10-12-14-24/h10-14,19-23,25-28,31-32,42-43H,15-18H2,1-9H3,(H,37,44)(H,38,48)(H,39,49)(H,40,47)(H,41,50)(H,45,46)/t23-,25-,26-,27-,28-,31-,32-/m0/s1

Standard InChI Key:  HUBWHHUWFHZSGI-DUHCJERPSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 705.89

Molecular Weight (Monoisotopic): 705.4313

AlogP: 1.27

#Rotatable Bonds: 21

Polar Surface Area: 223.26

Molecular Species: ACID

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.25

CX Basic pKa:

CX LogP: 1.93

CX LogD: -1.07

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.09

Np Likeness Score: 0.29

References

1. Sun Y, Takada K, Nogi Y, Okada S, Matsunaga S..  (2014)  Lower homologues of ahpatinin, aspartic protease inhibitors, from a marine Streptomyces sp.,  77  (7): [PMID:24960234] [10.1021/np500337m]

Source

Source(1):

• Scientific Literature