(3S,6S,9S,12S,15S,18S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-((S)-1-((S)-2-((S)-4-amino-2-((S)-2-amino-3-carboxypropanamido)-4-oxobutanamido)-3-hydroxypropanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)propanamido)-4-methylpentanoyl)pyrrolidin-2-yl)-12-(3-amino-3-oxopropyl)-3,6-bis(4-aminobutyl)-9-(3-guanidinopropyl)-18-(4-hydroxybenzyl)-15-(hydroxymethyl)-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid

ID: ALA4289336

Chembl Id: CHEMBL4289336

PubChem CID: 145987498

Max Phase: Preclinical

Molecular Formula: C75H120N22O23

Molecular Weight: 1697.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C75H120N22O23/c1-39(2)33-49(90-60(105)40(3)84-68(113)53-16-10-30-95(53)72(117)56-19-12-32-97(56)73(118)55-18-11-31-96(55)71(116)52(38-99)93-66(111)48(36-58(80)102)89-61(106)43(78)35-59(103)104)70(115)94-29-9-17-54(94)69(114)88-45(14-5-7-27-77)63(108)85-44(13-4-6-26-76)62(107)86-46(15-8-28-83-75(81)82)64(109)87-47(24-25-57(79)101)65(110)92-51(37-98)67(112)91-50(74(119)120)34-41-20-22-42(100)23-21-41/h20-23,39-40,43-56,98-100H,4-19,24-38,76-78H2,1-3H3,(H2,79,101)(H2,80,102)(H,84,113)(H,85,108)(H,86,107)(H,87,109)(H,88,114)(H,89,106)(H,90,105)(H,91,112)(H,92,110)(H,93,111)(H,103,104)(H,119,120)(H4,81,82,83)/t40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  XWXVURVBKZYJJT-YGJRDZFESA-N

Alternative Forms

1. Parent:

   

   ALA4289336

   ---

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: 1697.92

Molecular Weight (Monoisotopic): 1696.8897

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. Shen Q, Bhatt VS, Krieger I, Sacchettini JC, Cho JH..  (2018)  Structure-guided design of a potent peptide inhibitor targeting the interaction between CRK and ABL kinase.,  9  (3): [PMID:30108942] [10.1039/C7MD00619E]

Source

Source(1):

• Scientific Literature