ID: ALA4166112

Max Phase: Preclinical

Molecular Formula: C29H45N5O7

Molecular Weight: 575.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H]([C@H](C)CC)NC1=O)C(=O)O

Standard InChI:  InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)/t17-,18-,21-,22+,23+,24+/m1/s1

Standard InChI Key:  BEGARHAEPVBWAE-XKTNGNEZSA-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: 575.71

Molecular Weight (Monoisotopic): 575.3319

AlogP: 1.81

#Rotatable Bonds: 10

Polar Surface Area: 185.96

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa:

CX LogP: 2.48

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 0.58

References

1. Sanz M, Salinas RK, Pinto E..  (2017)  Namalides B and C and Spumigins K-N from the Cultured Freshwater Cyanobacterium Sphaerospermopsis torques-reginae.,  80  (9): [PMID:28876933] [10.1021/acs.jnatprod.7b00370]

Source

Source(1):

• Scientific Literature