ID: ALA316614

Max Phase: Preclinical

Molecular Formula: C29H41N7O6

Molecular Weight: 583.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(O)CC(N)=O

Standard InChI:  InChI=1S/C29H41N7O6/c1-18(2)11-21(25(38)14-26(30)39)33-28(41)23(13-20-15-31-16-32-20)34-27(40)22(12-19-7-4-3-5-8-19)35-29(42)24-9-6-10-36(24)17-37/h3-5,7-8,15-18,21-25,38H,6,9-14H2,1-2H3,(H2,30,39)(H,31,32)(H,33,41)(H,34,40)(H,35,42)/t21?,22-,23-,24-,25?/m0/s1

Standard InChI Key:  SCXHBTGREGDHHQ-VDYHLHOTSA-N

Molecule Features

Natural Product: No

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: 583.69

Molecular Weight (Monoisotopic): 583.3118

AlogP: -0.45

#Rotatable Bonds: 16

Polar Surface Area: 199.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.93

CX Basic pKa: 6.53

CX LogP: -1.02

CX LogD: -1.07

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 0.30

References

1. Sawyer TK, Pals DT, Mao B, Staples DJ, de Vaux AE, Maggiora LL, Affholter JA, Kati W, Duchamp D, Hester JB..  (1988)  Design, structure-activity, and molecular modeling studies of potent renin inhibitory peptides having N-terminal Nin-For-Trp (Ftr): angiotensinogen congeners modified by P1-P1' Phe-Phe, Sta, Leu psi[CH(OH)CH2]Val or leu psi[CH2NH]Val substitutions.,  31  (1): [PMID:3275777] [10.1021/jm00396a006]

Source

Source(1):

• Scientific Literature