ID: ALA503924

Max Phase: Preclinical

Molecular Formula: C53H61F3N10O13

Molecular Weight: 989.10

Molecule Type: Small molecule

Representations

Synonyms (1): Galmic
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NC2c3ccccc3-c3ccccc32)NC(=O)c2nc(oc2C)[C@](C)(C(=O)NCC2CCCCC2)NC(=O)c2nc1oc2C.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C51H60N10O11.C2HF3O2/c1-26-36-41(64)61-51(6,45(68)55-38-32-21-13-11-19-30(32)31-20-12-14-22-33(31)38)48-58-37(28(3)72-48)40(63)60-50(5,44(67)54-34(42(65)69-7)23-15-16-24-52)47-57-35(27(2)71-47)39(62)59-49(4,46(56-36)70-26)43(66)53-25-29-17-9-8-10-18-29;3-2(4,5)1(6)7/h11-14,19-22,29,34,38H,8-10,15-18,23-25,52H2,1-7H3,(H,53,66)(H,54,67)(H,55,68)(H,59,62)(H,60,63)(H,61,64);(H,6,7)/t34-,49-,50-,51-;/m0./s1

Standard InChI Key:  FPWKIZXMIVSZEW-PAPVNNRQSA-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: 989.10

Molecular Weight (Monoisotopic): 988.4443

AlogP: 4.19

#Rotatable Bonds: 12

Polar Surface Area: 305.01

Molecular Species: BASE

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.33

CX Basic pKa: 10.20

CX LogP: 2.30

CX LogD: 0.67

Aromatic Rings: 5

Heavy Atoms: 72

QED Weighted: 0.07

Np Likeness Score: -0.03

References

1. Bulaj G, Green BR, Lee HK, Robertson CR, White K, Zhang L, Sochanska M, Flynn SP, Scholl EA, Pruess TH, Smith MD, White HS..  (2008)  Design, synthesis, and characterization of high-affinity, systemically-active galanin analogues with potent anticonvulsant activities.,  51  (24): [PMID:19053761] [10.1021/jm801088x]

Source

Source(1):

• Scientific Literature