ID: ALA3144487

Max Phase: Preclinical

Molecular Formula: C63H93N17O12

Molecular Weight: 1280.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)C(N)[C@H](CC(C)C)C(C)=O

Standard InChI:  InChI=1S/C63H93N17O12/c1-8-36(6)53(79-61(91)54(39-18-20-42(82)21-19-39)71-31-49(35(4)5)78-57(87)45(16-12-22-70-63(66)67)74-56(86)44(64)28-51(83)84)60(90)77-48(27-41-30-69-33-73-41)62(92)80-23-13-17-50(80)59(89)76-47(25-38-14-10-9-11-15-38)58(88)75-46(26-40-29-68-32-72-40)55(85)52(65)43(37(7)81)24-34(2)3/h9-11,14-15,18-21,29-30,32-36,43-50,52-54,71,82H,8,12-13,16-17,22-28,31,64-65H2,1-7H3,(H,68,72)(H,69,73)(H,74,86)(H,75,88)(H,76,89)(H,77,90)(H,78,87)(H,79,91)(H,83,84)(H4,66,67,70)/t36-,43+,44-,45-,46-,47-,48-,49+,50-,52?,53-,54-/m0/s1

Standard InChI Key:  AZSXKTYFSLKNEF-KIDIJRSBSA-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: 1280.54

Molecular Weight (Monoisotopic): 1279.7190

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Plucinska K, Kataoka T, Yodo M, Cody WL, He JX, Humblet C, Lu GH, Lunney E, Major TC, Panek RL..  (1993)  Multiple binding modes for the receptor-bound conformations of cyclic AII agonists.,  36  (13): [PMID:8515427] [10.1021/jm00065a013]

Source

Source(1):

• Scientific Literature