ID: ALA329933

Max Phase: Preclinical

Molecular Formula: C42H61N11O8

Molecular Weight: 848.02

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C42H61N11O8/c1-6-25(4)37(38(43)57)52-36(56)19-35(55)30(15-24(2)3)49-40(59)32(17-28-20-44-22-46-28)50-39(58)31(16-27-11-8-7-9-12-27)51-41(60)34-13-10-14-53(34)42(61)33(48-26(5)54)18-29-21-45-23-47-29/h7-9,11-12,20-25,30-35,37,55H,6,10,13-19H2,1-5H3,(H2,43,57)(H,44,46)(H,45,47)(H,48,54)(H,49,59)(H,50,58)(H,51,60)(H,52,56)/t25-,30-,31-,32-,33-,34-,35?,37-/m0/s1

Standard InChI Key:  CDISWMCLLRNTSQ-OBXUODHZSA-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: 848.02

Molecular Weight (Monoisotopic): 847.4705

AlogP: -0.08

#Rotatable Bonds: 23

Polar Surface Area: 286.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.66

CX Basic pKa: 6.84

CX LogP: -1.14

CX LogD: -1.24

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.06

Np Likeness Score: 0.00

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