Abu-KPRP YTPRP TSHPR PIRV

ID: ALA262836

Chembl Id: CHEMBL262836

PubChem CID: 44402488

Max Phase: Preclinical

Molecular Formula: C102H168N34O22

Molecular Weight: 2222.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CCCN)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)C(C)C

Standard InChI:  InChI=1S/C102H168N34O22/c1-8-58(6)80(91(151)120-63(23-12-40-114-99(105)106)82(142)126-70(53-137)56(2)3)129-89(149)76-31-19-46-133(76)95(155)66(25-14-42-116-101(109)110)122-86(146)73-28-18-48-135(73)97(157)69(51-61-52-113-55-118-61)125-84(144)71(54-138)127-92(152)81(59(7)139)130-90(150)77-32-20-47-134(77)96(156)67(26-15-43-117-102(111)112)123-87(147)75-30-21-49-136(75)98(158)79(57(4)5)128-83(143)68(50-60-34-36-62(140)37-35-60)124-88(148)74-29-17-45-132(74)94(154)65(24-13-41-115-100(107)108)121-85(145)72-27-16-44-131(72)93(153)64(22-9-10-38-103)119-78(141)33-11-39-104/h34-37,52-53,55-59,63-77,79-81,138-140H,8-33,38-51,54,103-104H2,1-7H3,(H,113,118)(H,119,141)(H,120,151)(H,121,145)(H,122,146)(H,123,147)(H,124,148)(H,125,144)(H,126,142)(H,127,152)(H,128,143)(H,129,149)(H,130,150)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t58-,59+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,79-,80-,81-/m0/s1

Standard InChI Key:  LJTJJFFMCOJLSU-KVJQSOGOSA-N

Alternative Forms

1. Parent:

   

   ALA262836

   deamino-Dab-Lys-Pro-Arg-Pro-Tyr-Val-Pro-Arg-Pro-Thr-Ser-His-Pro-Arg-Pro-Ile-Arg-Val-al

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

Calculated Properties

Molecular Weight: 2222.68

Molecular Weight (Monoisotopic): 2221.3072

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. de Visser PC, van Hooft PA, de Vries AM, de Jong A, van der Marel GA, Overkleeft HS, Noort D..  (2005)  Biological evaluation of Tyr6 and Ser7 modified drosocin analogues.,  15  (11): [PMID:15911277] [10.1016/j.bmcl.2005.03.074]

Source

Source(1):

• Scientific Literature