ID: ALA262686

Max Phase: Preclinical

Molecular Formula: C52H78N8O9

Molecular Weight: 959.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C1CCCCC1

Standard InChI:  InChI=1S/C52H78N8O9/c1-31(2)26-38(43(62)30-44(63)55-40(27-32(3)4)48(65)57-39(47(53)64)28-35-18-11-8-12-19-35)56-51(68)45(33(5)6)59-49(66)41(29-36-20-13-9-14-21-36)58-50(67)42-24-17-25-60(42)52(69)46(54-34(7)61)37-22-15-10-16-23-37/h8-9,11-14,18-21,31-33,37-43,45-46,62H,10,15-17,22-30H2,1-7H3,(H2,53,64)(H,54,61)(H,55,63)(H,56,68)(H,57,65)(H,58,67)(H,59,66)/t38-,39-,40-,41-,42+,43-,45-,46-/m0/s1

Standard InChI Key:  OGVVWWDFIRCVIL-GKGSYUKASA-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: 959.24

Molecular Weight (Monoisotopic): 958.5892

AlogP: 2.96

#Rotatable Bonds: 25

Polar Surface Area: 258.23

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.80

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 69

QED Weighted: 0.07

Np Likeness Score: 0.00

References

1. Hui KY, Holtzman EJ, Quinones MA, Hollenberg NK, Haber E..  (1988)  Design of rat renin inhibitory peptides.,  31  (9): [PMID:3045320] [10.1021/jm00117a003]

Source

Source(1):

• Scientific Literature