ID: ALA4281456

Max Phase: Preclinical

Molecular Formula: C74H126N26O19

Molecular Weight: 1683.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)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)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C74H126N26O19/c1-40(2)36-52(96-58(105)41(3)88-66(113)54-19-12-34-99(54)70(117)56-21-13-35-100(56)68(115)44(77)38-101)69(116)98-33-11-20-55(98)67(114)93-46(15-5-7-29-76)60(107)89-45(14-4-6-28-75)59(106)90-47(16-8-30-85-72(79)80)61(108)92-49(26-27-57(78)104)63(110)97-53(39-102)65(112)95-51(37-42-22-24-43(103)25-23-42)64(111)91-48(17-9-31-86-73(81)82)62(109)94-50(71(118)119)18-10-32-87-74(83)84/h22-25,40-41,44-56,101-103H,4-21,26-39,75-77H2,1-3H3,(H2,78,104)(H,88,113)(H,89,107)(H,90,106)(H,91,111)(H,92,108)(H,93,114)(H,94,109)(H,95,112)(H,96,105)(H,97,110)(H,118,119)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  OJPVAIBCPMOZJF-IAASPCLRSA-N

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

Properties

Molecular Weight: 1683.99

Molecular Weight (Monoisotopic): 1682.9693

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