ID: ALA217036

Max Phase: Preclinical

Molecular Formula: C53H74N8O9

Molecular Weight: 967.22

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C53H74N8O9/c1-32(2)26-39(45(63)31-46(64)56-41(27-33(3)4)49(66)58-40(48(54)65)28-36-18-11-8-12-19-36)57-52(69)47(34(5)6)60-50(67)42(29-37-20-13-9-14-21-37)59-51(68)44-24-17-25-61(44)53(70)43(55-35(7)62)30-38-22-15-10-16-23-38/h8-16,18-23,32-34,39-45,47,63H,17,24-31H2,1-7H3,(H2,54,65)(H,55,62)(H,56,64)(H,57,69)(H,58,66)(H,59,68)(H,60,67)/t39-,40-,41-,42-,43-,44+,45-,47-/m0/s1

Standard InChI Key:  SOTHKTGJJDVXRM-QSQFVUOQSA-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: 967.22

Molecular Weight (Monoisotopic): 966.5579

AlogP: 2.62

#Rotatable Bonds: 26

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: 11.79

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.06

Np Likeness Score: 0.05

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