13-Benzyl-19-carbamoylmethyl-10-(4-ethoxy-benzyl)-16-isopropyl-8,11,14,17,20-pentaoxo-9,12,15,18,21-pentaaza-spiro[5.19]pentacosane-22-carboxylic acid [(1-carbamoyl-4-guanidino-butylcarbamoyl)-methyl]-(3-guanidino-propyl)-amide

ID: ALA2372277

PubChem CID: 14182908

Max Phase: Preclinical

Molecular Formula: C54H83N15O10

Molecular Weight: 1102.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)CCCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C54H83N15O10/c1-4-79-35-21-19-34(20-22-35)29-39-48(75)67-40(28-33-14-7-5-8-15-33)50(77)69-44(32(2)3)51(78)68-41(30-42(55)70)49(76)66-37(16-11-25-54(31-43(71)63-39)23-9-6-10-24-54)47(74)65-38(18-13-27-62-53(59)60)46(73)64-36(45(56)72)17-12-26-61-52(57)58/h5,7-8,14-15,19-22,32,36-41,44H,4,6,9-13,16-18,23-31H2,1-3H3,(H2,55,70)(H2,56,72)(H,63,71)(H,64,73)(H,65,74)(H,66,76)(H,67,75)(H,68,78)(H,69,77)(H4,57,58,61)(H4,59,60,62)/t36-,37?,38+,39-,40+,41+,44+/m1/s1

Standard InChI Key:  PZEDOGNXHJQAKP-YHBFXOADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372277

   (10R,13S,16S,19S)-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-19-(2-amino-2-oxoethyl)-13-benzyl-10-[(4-ethoxyphenyl)methyl]-8,11,14,17,20-pentaoxo-16-propan-2-yl-9,12,15,18,21-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1102.35

Molecular Weight (Monoisotopic): 1101.6447

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. Moore ML, Albrightson C, Brickson B, Bryan HG, Caldwell N, Callahan JF, Foster J, Kinter LB, Newlander KA, Schmidt DB..  (1988)  Dicarbavasopressin antagonist analogues exhibit reduced in vivo agonist activity.,  31  (8): [PMID:3397986] [10.1021/jm00403a001]

Source

Source(1):

• Scientific Literature